(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate

C107H123Cl4N21O17 — CID 160792409

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate (PubChem CID 160792409) has the molecular formula C107H123Cl4N21O17 and a molecular weight of 2117.10 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate
• PubChem CID: 160792409
• Molecular Formula: C107H123Cl4N21O17
• Molecular Weight: 2117.10 g/mol
• Exact Mass: 2113.82
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate
• SMILES: CC1(C)CN(CC(=O)N2CCCc3ccccc32)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NC2CCOCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CCOC(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1.COC(=O)NC1CCN(C(=O)CN2CCOC[C@@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
• InChI: InChI=1S/C29H30ClN5O3.C28H34ClN5O5.C25H29ClN6O5.C25H30ClN5O4/c1-29(2)17-34(15-26(36)35-11-5-7-18-6-3-4-8-24(18)35)25(16-38-29)28(37)33-22-13-19(30)12-21-20-9-10-31-14-23(20)32-27(21)22;1-4-38-27(37)17-6-5-9-33(13-17)24(35)14-34-16-28(2,3)39-15-23(34)26(36)32-21-11-18(29)10-20-19-7-8-30-12-22(19)31-25(20)21;1-36-25(35)28-16-3-6-31(7-4-16)22(33)13-32-8-9-37-14-21(32)24(34)30-19-11-15(26)10-18-17-2-5-27-12-20(17)29-23(18)19;1-25(2)14-31(12-22(32)28-16-4-7-34-8-5-16)21(13-35-25)24(33)30-19-10-15(26)9-18-17-3-6-27-11-20(17)29-23(18)19/h3-4,6,8-10,12-14,25,32H,5,7,11,15-17H2,1-2H3,(H,33,37);7-8,10-12,17,23,31H,4-6,9,13-16H2,1-3H3,(H,32,36);2,5,10-12,16,21,29H,3-4,6-9,13-14H2,1H3,(H,28,35)(H,30,34);3,6,9-11,16,21,29H,4-5,7-8,12-14H2,1-2H3,(H,28,32)(H,30,33)/t25-;17?,23-;2*21-/m0010/s1
• InChIKey: SBZNNDACJOFPCQ-LPGWZCQASA-N
• XLogP: 13.79
• TPSA: 444.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2117.10
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate?

The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate (CID 160792409) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate.

What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate?

The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate is CC1(C)CN(CC(=O)N2CCCc3ccccc32)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NC2CCOCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CCOC(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1.COC(=O)NC1CCN(C(=O)CN2CCOC[C@@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.

What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate?

The InChIKey is SBZNNDACJOFPCQ-LPGWZCQASA-N. The full InChI is InChI=1S/C29H30ClN5O3.C28H34ClN5O5.C25H29ClN6O5.C25H30ClN5O4/c1-29(2)17-34(15-26(36)35-11-5-7-18-6-3-4-8-24(18)35)25(16-38-29)28(37)33-22-13-19(30)12-21-20-9-10-31-14-23(20)32-27(21)22;1-4-38-27(37)17-6-5-9-33(13-17)24(35)14-34-16-28(2,3)39-15-23(34)26(36)32-21-11-18(29)10-20-19-7-8-30-12-22(19)31-25(20)21;1-36-25(35)28-16-3-6-31(7-4-16)22(33)13-32-8-9-37-14-21(32)24(34)30-19-11-15(26)10-18-17-2-5-27-12-20(17)29-23(18)19;1-25(2)14-31(12-22(32)28-16-4-7-34-8-5-16)21(13-35-25)24(33)30-19-10-15(26)9-18-17-3-6-27-11-20(17)29-23(18)19/h3-4,6,8-10,12-14,25,32H,5,7,11,15-17H2,1-2H3,(H,33,37);7-8,10-12,17,23,31H,4-6,9,13-16H2,1-3H3,(H,32,36);2,5,10-12,16,21,29H,3-4,6-9,13-14H2,1H3,(H,28,35)(H,30,34);3,6,9-11,16,21,29H,4-5,7-8,12-14H2,1-2H3,(H,28,32)(H,30,33)/t25-;17?,23-;2*21-/m0010/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate has a molecular weight of 2117.10 g/mol, XLogP of 13.79, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(oxan-4-ylamino)-2-oxoethyl]morpholine-3-carboxamide;ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate;methyl N-[1-[2-[(3R)-3-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]morpholin-4-yl]acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 160792409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).