tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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

C138H184N24O15 — CID 158094423

About tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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

tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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 (PubChem CID 158094423) has the molecular formula C138H184N24O15 and a molecular weight of 2419.14 g/mol. Its IUPAC name is tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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
• PubChem CID: 158094423
• Molecular Formula: C138H184N24O15
• Molecular Weight: 2419.14 g/mol
• Exact Mass: 2417.44
• IUPAC Name: tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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
• SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C#N)cc3)Cc3cnc(OCCN4CCCCC4)cc32)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)N3CCNC[C@H]3C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCOCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1
• InChI: InChI=1S/C39H51N7O5.2C34H46N6O3.C31H41N5O4/c1-27-26-44(38(49)51-39(2,3)4)18-19-45(27)37(48)30-12-14-32(15-13-30)46-33-23-35(50-21-20-43-16-6-5-7-17-43)41-25-31(33)22-34(46)42-36(47)29-10-8-28(24-40)9-11-29;2*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;1-21(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/h8-11,23,25,27,30,32H,5-7,12-22,26H2,1-4H3;2*6-9,21,23,25,27,29,35H,3-5,10-20,22H2,1-2H3;4-7,19-21,24,26H,8-18H2,1-3H3,(H,33,37)/b42-34+;2*37-31+;34-28+/t27-,30?,32?;2*25-,27?,29?;/m111./s1
• InChIKey: FOMOXGCESPRACC-AVWNSNLGSA-N
• XLogP: 17.70
• TPSA: 408.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2419.14
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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?

The IUPAC name of tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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 (CID 158094423) is tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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.

What is the SMILES notation for tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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?

The canonical SMILES for tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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 is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C#N)cc3)Cc3cnc(OCCN4CCCCC4)cc32)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)N3CCNC[C@H]3C)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)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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?

The InChIKey is FOMOXGCESPRACC-AVWNSNLGSA-N. The full InChI is InChI=1S/C39H51N7O5.2C34H46N6O3.C31H41N5O4/c1-27-26-44(38(49)51-39(2,3)4)18-19-45(27)37(48)30-12-14-32(15-13-30)46-33-23-35(50-21-20-43-16-6-5-7-17-43)41-25-31(33)22-34(46)42-36(47)29-10-8-28(24-40)9-11-29;2*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;1-21(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/h8-11,23,25,27,30,32H,5-7,12-22,26H2,1-4H3;2*6-9,21,23,25,27,29,35H,3-5,10-20,22H2,1-2H3;4-7,19-21,24,26H,8-18H2,1-3H3,(H,33,37)/b42-34+;2*37-31+;34-28+/t27-,30?,32?;2*25-,27?,29?;/m111./s1.

What are the key properties of tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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?

tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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 has a molecular weight of 2419.14 g/mol, XLogP of 17.70, 29 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[4-[2-(4-cyanobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate;bis(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 is sourced from PubChem (CID 158094423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).