tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C166H222N26O19 — CID 159890942

About tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 159890942) has the molecular formula C166H222N26O19 and a molecular weight of 2885.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• PubChem CID: 159890942
• Molecular Formula: C166H222N26O19
• Molecular Weight: 2885.76 g/mol
• Exact Mass: 2883.72
• IUPAC Name: tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• SMILES: COC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)N3CCNC[C@H]3C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCOCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1
• InChI: InChI=1S/C39H54N6O5.C34H46N6O3.C32H43N5O3.C31H41N5O4.C30H38N4O4/c1-27-9-11-29(12-10-27)36(46)41-34-23-31-25-40-35(49-22-21-42-17-7-6-8-18-42)24-33(31)45(34)32-15-13-30(14-16-32)37(47)44-20-19-43(26-28(44)2)38(48)50-39(3,4)5;1-24-6-8-26(9-7-24)33(41)37-31-20-28-23-36-32(43-19-18-38-15-4-3-5-16-38)21-30(28)40(31)29-12-10-27(11-13-29)34(42)39-17-14-35-22-25(39)2;1-22(2)34-31(38)25-11-13-27(14-12-25)37-28-20-30(40-18-17-36-15-5-4-6-16-36)33-21-26(28)19-29(37)35-32(39)24-9-7-23(3)8-10-24;1-21(2)33-30(37)24-8-10-26(11-9-24)36-27-19-29(40-17-14-35-12-15-39-16-13-35)32-20-25(27)18-28(36)34-31(38)23-6-4-22(3)5-7-23;1-21-6-8-22(9-7-21)29(35)32-27-18-24-20-31-28(38-17-16-33-14-4-3-5-15-33)19-26(24)34(27)25-12-10-23(11-13-25)30(36)37-2/h9-12,24-25,28,30,32H,6-8,13-23,26H2,1-5H3;6-9,21,23,25,27,29,35H,3-5,10-20,22H2,1-2H3;7-10,20-22,25,27H,4-6,11-19H2,1-3H3,(H,34,38);4-7,19-21,24,26H,8-18H2,1-3H3,(H,33,37);6-9,19-20,23,25H,3-5,10-18H2,1-2H3/b41-34+;37-31+;35-29+;34-28+;32-27+/t28-,30?,32?;25-,27?,29?;;;/m11.../s1
• InChIKey: NUSXSIYSCNBHBX-MKOVRGRXSA-N
• XLogP: 23.43
• TPSA: 466.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2885.76
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 159890942) is tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is COC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)N3CCNC[C@H]3C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCOCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.

What is the InChIKey of tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The InChIKey is NUSXSIYSCNBHBX-MKOVRGRXSA-N. The full InChI is InChI=1S/C39H54N6O5.C34H46N6O3.C32H43N5O3.C31H41N5O4.C30H38N4O4/c1-27-9-11-29(12-10-27)36(46)41-34-23-31-25-40-35(49-22-21-42-17-7-6-8-18-42)24-33(31)45(34)32-15-13-30(14-16-32)37(47)44-20-19-43(26-28(44)2)38(48)50-39(3,4)5;1-24-6-8-26(9-7-24)33(41)37-31-20-28-23-36-32(43-19-18-38-15-4-3-5-16-38)21-30(28)40(31)29-12-10-27(11-13-29)34(42)39-17-14-35-22-25(39)2;1-22(2)34-31(38)25-11-13-27(14-12-25)37-28-20-30(40-18-17-36-15-5-4-6-16-36)33-21-26(28)19-29(37)35-32(39)24-9-7-23(3)8-10-24;1-21(2)33-30(37)24-8-10-26(11-9-24)36-27-19-29(40-17-14-35-12-15-39-16-13-35)32-20-25(27)18-28(36)34-31(38)23-6-4-22(3)5-7-23;1-21-6-8-22(9-7-21)29(35)32-27-18-24-20-31-28(38-17-16-33-14-4-3-5-15-33)19-26(24)34(27)25-12-10-23(11-13-25)30(36)37-2/h9-12,24-25,28,30,32H,6-8,13-23,26H2,1-5H3;6-9,21,23,25,27,29,35H,3-5,10-20,22H2,1-2H3;7-10,20-22,25,27H,4-6,11-19H2,1-3H3,(H,34,38);4-7,19-21,24,26H,8-18H2,1-3H3,(H,33,37);6-9,19-20,23,25H,3-5,10-18H2,1-2H3/b41-34+;37-31+;35-29+;34-28+;32-27+/t28-,30?,32?;25-,27?,29?;;;/m11.../s1.

What are the key properties of tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 2885.76 g/mol, XLogP of 23.43, 37 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-methyl-4-[4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]piperazine-1-carboxylate;methyl 4-[2-(4-methylbenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 159890942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).