(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate

C131H153Cl5F3N27O19 — CID 161087332

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate (PubChem CID 161087332) has the molecular formula C131H153Cl5F3N27O19 and a molecular weight of 2644.09 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate.

Molecular Properties

• Compound Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate
• PubChem CID: 161087332
• Molecular Formula: C131H153Cl5F3N27O19
• Molecular Weight: 2644.09 g/mol
• Exact Mass: 2640.02
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate
• SMILES: CC1(C)CN(CC(=O)N2CCC(C(F)(F)F)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NC2CCNCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CCOC(=O)CN(C)C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.CN(C)C(=O)C1CCC(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.COc1ccc(NC(=O)CN2CC(C)(C)OC[C@@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)cn1
• InChI: InChI=1S/C29H36ClN5O4.C26H29ClF3N5O3.C26H27ClN6O4.C25H31ClN6O3.C25H30ClN5O5/c1-29(2)16-35(14-25(36)17-5-7-18(8-6-17)28(38)34(3)4)24(15-39-29)27(37)33-22-12-19(30)11-21-20-9-10-31-13-23(20)32-26(21)22;1-25(2)14-35(12-22(36)34-7-4-15(5-8-34)26(28,29)30)21(13-38-25)24(37)33-19-10-16(27)9-18-17-3-6-31-11-20(17)32-23(18)19;1-26(2)14-33(12-22(34)30-16-4-5-23(36-3)29-10-16)21(13-37-26)25(35)32-19-9-15(27)8-18-17-6-7-28-11-20(17)31-24(18)19;1-25(2)14-32(12-22(33)29-16-3-6-27-7-4-16)21(13-35-25)24(34)31-19-10-15(26)9-18-17-5-8-28-11-20(17)30-23(18)19;1-5-35-22(33)12-30(4)21(32)11-31-14-25(2,3)36-13-20(31)24(34)29-18-9-15(26)8-17-16-6-7-27-10-19(16)28-23(17)18/h9-13,17-18,24,32H,5-8,14-16H2,1-4H3,(H,33,37);3,6,9-11,15,21,32H,4-5,7-8,12-14H2,1-2H3,(H,33,37);4-11,21,31H,12-14H2,1-3H3,(H,30,34)(H,32,35);5,8-11,16,21,27,30H,3-4,6-7,12-14H2,1-2H3,(H,29,33)(H,31,34);6-10,20,28H,5,11-14H2,1-4H3,(H,29,34)/t17?,18?,24-;3*21-;20-/m00100/s1
• InChIKey: UGRVOIOBVNXODE-TURCAIKASA-N
• XLogP: 18.13
• TPSA: 547.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2644.09
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate?

The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate (CID 161087332) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate.

What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate?

The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate is CC1(C)CN(CC(=O)N2CCC(C(F)(F)F)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NC2CCNCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CCOC(=O)CN(C)C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.CN(C)C(=O)C1CCC(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.COc1ccc(NC(=O)CN2CC(C)(C)OC[C@@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)cn1.

What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate?

The InChIKey is UGRVOIOBVNXODE-TURCAIKASA-N. The full InChI is InChI=1S/C29H36ClN5O4.C26H29ClF3N5O3.C26H27ClN6O4.C25H31ClN6O3.C25H30ClN5O5/c1-29(2)16-35(14-25(36)17-5-7-18(8-6-17)28(38)34(3)4)24(15-39-29)27(37)33-22-12-19(30)11-21-20-9-10-31-13-23(20)32-26(21)22;1-25(2)14-35(12-22(36)34-7-4-15(5-8-34)26(28,29)30)21(13-38-25)24(37)33-19-10-16(27)9-18-17-3-6-31-11-20(17)32-23(18)19;1-26(2)14-33(12-22(34)30-16-4-5-23(36-3)29-10-16)21(13-37-26)25(35)32-19-9-15(27)8-18-17-6-7-28-11-20(17)31-24(18)19;1-25(2)14-32(12-22(33)29-16-3-6-27-7-4-16)21(13-35-25)24(34)31-19-10-15(26)9-18-17-5-8-28-11-20(17)30-23(18)19;1-5-35-22(33)12-30(4)21(32)11-31-14-25(2,3)36-13-20(31)24(34)29-18-9-15(26)8-17-16-6-7-27-10-19(16)28-23(17)18/h9-13,17-18,24,32H,5-8,14-16H2,1-4H3,(H,33,37);3,6,9-11,15,21,32H,4-5,7-8,12-14H2,1-2H3,(H,33,37);4-11,21,31H,12-14H2,1-3H3,(H,30,34)(H,32,35);5,8-11,16,21,27,30H,3-4,6-7,12-14H2,1-2H3,(H,29,33)(H,31,34);6-10,20,28H,5,11-14H2,1-4H3,(H,29,34)/t17?,18?,24-;3*21-;20-/m00100/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate has a molecular weight of 2644.09 g/mol, XLogP of 18.13, 28 rotatable bonds, 13 hydrogen bond donors, and 31 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-[4-(dimethylcarbamoyl)cyclohexyl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide;(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;ethyl 2-[[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 161087332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).