(3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate

C136H161Cl5F2N26O20 — CID 161312765

About (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate

(3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate (PubChem CID 161312765) has the molecular formula C136H161Cl5F2N26O20 and a molecular weight of 2695.21 g/mol. Its IUPAC name is (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 161312765
• Molecular Formula: C136H161Cl5F2N26O20
• Molecular Weight: 2695.21 g/mol
• Exact Mass: 2691.08
• IUPAC Name: (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate
• SMILES: CC1(C)CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CCO1.CC1(C)CN(CC(=O)N2CCCC(F)(F)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CCN(Cc1ccccc1)C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.CCOC(=O)C1(C)CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.CCOC(=O)N1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
• InChI: InChI=1S/C29H36ClN5O5.C29H32ClN5O3.C27H33ClN6O5.C26H32ClN5O4.C25H28ClF2N5O3/c1-5-39-27(38)29(4)7-10-34(11-8-29)24(36)15-35-17-28(2,3)40-16-23(35)26(37)33-21-13-18(30)12-20-19-6-9-31-14-22(19)32-25(20)21;1-4-34(15-19-8-6-5-7-9-19)26(36)16-35-18-29(2,3)38-17-25(35)28(37)33-23-13-20(30)12-22-21-10-11-31-14-24(21)32-27(22)23;1-4-38-26(37)33-9-7-32(8-10-33)23(35)14-34-16-27(2,3)39-15-22(34)25(36)31-20-12-17(28)11-19-18-5-6-29-13-21(18)30-24(19)20;1-25(2)14-31(7-8-35-25)22(33)12-32-15-26(3,4)36-13-21(32)24(34)30-19-10-16(27)9-18-17-5-6-28-11-20(17)29-23(18)19;1-24(2)13-33(11-21(34)32-7-3-5-25(27,28)14-32)20(12-36-24)23(35)31-18-9-15(26)8-17-16-4-6-29-10-19(16)30-22(17)18/h6,9,12-14,23,32H,5,7-8,10-11,15-17H2,1-4H3,(H,33,37);5-14,25,32H,4,15-18H2,1-3H3,(H,33,37);5-6,11-13,22,30H,4,7-10,14-16H2,1-3H3,(H,31,36);5-6,9-11,21,29H,7-8,12-15H2,1-4H3,(H,30,34);4,6,8-10,20,30H,3,5,7,11-14H2,1-2H3,(H,31,35)/t23-;25-;22-;21-;20-/m00000/s1
• InChIKey: VJCLDOXAXHUUMG-MCEKHDCISA-N
• XLogP: 19.37
• TPSA: 517.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2695.21
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate (CID 161312765) is (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate is CC1(C)CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CCO1.CC1(C)CN(CC(=O)N2CCCC(F)(F)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CCN(Cc1ccccc1)C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.CCOC(=O)C1(C)CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.CCOC(=O)N1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.

What is the InChIKey of (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is VJCLDOXAXHUUMG-MCEKHDCISA-N. The full InChI is InChI=1S/C29H36ClN5O5.C29H32ClN5O3.C27H33ClN6O5.C26H32ClN5O4.C25H28ClF2N5O3/c1-5-39-27(38)29(4)7-10-34(11-8-29)24(36)15-35-17-28(2,3)40-16-23(35)26(37)33-21-13-18(30)12-20-19-6-9-31-14-22(19)32-25(20)21;1-4-34(15-19-8-6-5-7-9-19)26(36)16-35-18-29(2,3)38-17-25(35)28(37)33-23-13-20(30)12-22-21-10-11-31-14-24(21)32-27(22)23;1-4-38-26(37)33-9-7-32(8-10-33)23(35)14-34-16-27(2,3)39-15-22(34)25(36)31-20-12-17(28)11-19-18-5-6-29-13-21(18)30-24(19)20;1-25(2)14-31(7-8-35-25)22(33)12-32-15-26(3,4)36-13-21(32)24(34)30-19-10-16(27)9-18-17-5-6-28-11-20(17)29-23(18)19;1-24(2)13-33(11-21(34)32-7-3-5-25(27,28)14-32)20(12-36-24)23(35)31-18-9-15(26)8-17-16-4-6-29-10-19(16)30-22(17)18/h6,9,12-14,23,32H,5,7-8,10-11,15-17H2,1-4H3,(H,33,37);5-14,25,32H,4,15-18H2,1-3H3,(H,33,37);5-6,11-13,22,30H,4,7-10,14-16H2,1-3H3,(H,31,36);5-6,9-11,21,29H,7-8,12-15H2,1-4H3,(H,30,34);4,6,8-10,20,30H,3,5,7,11-14H2,1-2H3,(H,31,35)/t23-;25-;22-;21-;20-/m00000/s1.

What are the key properties of (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

(3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 2695.21 g/mol, XLogP of 19.37, 26 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate;ethyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 161312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).