(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate

C129H154Cl5N25O20 — CID 160837314

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 160837314) has the molecular formula C129H154Cl5N25O20 and a molecular weight of 2552.07 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 160837314
• Molecular Formula: C129H154Cl5N25O20
• Molecular Weight: 2552.07 g/mol
• Exact Mass: 2548.02
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)CN(CC(=O)N2CCC(=O)C(C)(C)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCC(C(C)(C)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CC[C@H](O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.COC(=O)[C@H]1CCCN1C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
• InChI: InChI=1S/C28H36ClN5O4.C27H32ClN5O4.C26H30ClN5O5.C24H28ClN5O4.C24H28ClN5O3/c1-27(2)16-34(14-24(35)33-9-6-17(7-10-33)28(3,4)37)23(15-38-27)26(36)32-21-12-18(29)11-20-19-5-8-30-13-22(19)31-25(20)21;1-26(2)14-32(8-6-22(26)34)23(35)12-33-15-27(3,4)37-13-21(33)25(36)31-19-10-16(28)9-18-17-5-7-29-11-20(17)30-24(18)19;1-26(2)14-31(12-22(33)32-8-4-5-20(32)25(35)36-3)21(13-37-26)24(34)30-18-10-15(27)9-17-16-6-7-28-11-19(16)29-23(17)18;1-24(2)13-30(11-21(32)29-6-4-15(31)10-29)20(12-34-24)23(33)28-18-8-14(25)7-17-16-3-5-26-9-19(16)27-22(17)18;1-24(2)14-30(12-21(31)29-7-3-4-8-29)20(13-33-24)23(32)28-18-10-15(25)9-17-16-5-6-26-11-19(16)27-22(17)18/h5,8,11-13,17,23,31,37H,6-7,9-10,14-16H2,1-4H3,(H,32,36);5,7,9-11,21,30H,6,8,12-15H2,1-4H3,(H,31,36);6-7,9-11,20-21,29H,4-5,8,12-14H2,1-3H3,(H,30,34);3,5,7-9,15,20,27,31H,4,6,10-13H2,1-2H3,(H,28,33);5-6,9-11,20,27H,3-4,7-8,12-14H2,1-2H3,(H,28,32)/t23-;21-;20-,21+;15-,20-;20-/m00100/s1
• InChIKey: SHOMVOKFDVWQKN-FYBPCWLQSA-N
• XLogP: 16.15
• TPSA: 536.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2552.07
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate (CID 160837314) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate is CC1(C)CN(CC(=O)N2CCC(=O)C(C)(C)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCC(C(C)(C)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CC[C@H](O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.COC(=O)[C@H]1CCCN1C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.

What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is SHOMVOKFDVWQKN-FYBPCWLQSA-N. The full InChI is InChI=1S/C28H36ClN5O4.C27H32ClN5O4.C26H30ClN5O5.C24H28ClN5O4.C24H28ClN5O3/c1-27(2)16-34(14-24(35)33-9-6-17(7-10-33)28(3,4)37)23(15-38-27)26(36)32-21-12-18(29)11-20-19-5-8-30-13-22(19)31-25(20)21;1-26(2)14-32(8-6-22(26)34)23(35)12-33-15-27(3,4)37-13-21(33)25(36)31-19-10-16(28)9-18-17-5-7-29-11-20(17)30-24(18)19;1-26(2)14-31(12-22(33)32-8-4-5-20(32)25(35)36-3)21(13-37-26)24(34)30-18-10-15(27)9-17-16-6-7-28-11-19(16)29-23(17)18;1-24(2)13-30(11-21(32)29-6-4-15(31)10-29)20(12-34-24)23(33)28-18-8-14(25)7-17-16-3-5-26-9-19(16)27-22(17)18;1-24(2)14-30(12-21(31)29-7-3-4-8-29)20(13-33-24)23(32)28-18-10-15(25)9-17-16-5-6-26-11-19(16)27-22(17)18/h5,8,11-13,17,23,31,37H,6-7,9-10,14-16H2,1-4H3,(H,32,36);5,7,9-11,21,30H,6,8,12-15H2,1-4H3,(H,31,36);6-7,9-11,20-21,29H,4-5,8,12-14H2,1-3H3,(H,30,34);3,5,7-9,15,20,27,31H,4,6,10-13H2,1-2H3,(H,28,33);5-6,9-11,20,27H,3-4,7-8,12-14H2,1-2H3,(H,28,32)/t23-;21-;20-,21+;15-,20-;20-/m00100/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 2552.07 g/mol, XLogP of 16.15, 22 rotatable bonds, 12 hydrogen bond donors, and 30 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-(3,3-dimethyl-4-oxopiperidin-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-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 160837314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).