1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C126H165ClN14O10 — CID 157279362

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 157279362) has the molecular formula C126H165ClN14O10 and a molecular weight of 2071.25 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 157279362
• Molecular Formula: C126H165ClN14O10
• Molecular Weight: 2071.25 g/mol
• Exact Mass: 2069.25
• IUPAC Name: 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1C(=O)CCc1c[nH]c2ccccc12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2ncccc12.Cc1cccc2[nH]cc(CCC(=O)N3CCCC4CCCCC43)c12.Cn1cc(CCC(=O)N2CCCC3CCCCC32)c2cc(O)ccc21.O=C(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccc(Cl)cc12.O=C(CCc1c[nH]c2ccccc12)N1CCC2CCCCC2C1
• InChI: InChI=1S/C25H35N3O2.C21H28N2O2.C21H28N2O.C20H23ClN2O2.C20H26N2O.C19H25N3O2/c1-25(2,3)27-24(30)22-14-17-8-4-5-9-19(17)16-28(22)23(29)13-12-18-15-26-21-11-7-6-10-20(18)21;1-22-14-16(18-13-17(24)9-10-20(18)22)8-11-21(25)23-12-4-6-15-5-2-3-7-19(15)23;1-15-6-4-9-18-21(15)17(14-22-18)11-12-20(24)23-13-5-8-16-7-2-3-10-19(16)23;21-14-7-8-17-15(10-14)16(12-22-17)19(24)11-20(25)23-9-3-5-13-4-1-2-6-18(13)23;23-20(22-12-11-15-5-1-2-6-17(15)14-22)10-9-16-13-21-19-8-4-3-7-18(16)19;1-13(15-12-21-19-14(15)5-4-8-20-19)11-18(23)22-9-10-24-17-7-3-2-6-16(17)22/h6-7,10-11,15,17,19,22,26H,4-5,8-9,12-14,16H2,1-3H3,(H,27,30);9-10,13-15,19,24H,2-8,11-12H2,1H3;4,6,9,14,16,19,22H,2-3,5,7-8,10-13H2,1H3;7-8,10,12-13,18,22H,1-6,9,11H2;3-4,7-8,13,15,17,21H,1-2,5-6,9-12,14H2;4-5,8,12-13,16-17H,2-3,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: AZMCOZAOHHQUPJ-UHFFFAOYSA-N
• XLogP: 24.95
• TPSA: 294.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2071.25
LogP ≤ 5	24.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 157279362) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1CC2CCCCC2CN1C(=O)CCc1c[nH]c2ccccc12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2ncccc12.Cc1cccc2[nH]cc(CCC(=O)N3CCCC4CCCCC43)c12.Cn1cc(CCC(=O)N2CCCC3CCCCC32)c2cc(O)ccc21.O=C(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccc(Cl)cc12.O=C(CCc1c[nH]c2ccccc12)N1CCC2CCCCC2C1.

What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is AZMCOZAOHHQUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2.C21H28N2O2.C21H28N2O.C20H23ClN2O2.C20H26N2O.C19H25N3O2/c1-25(2,3)27-24(30)22-14-17-8-4-5-9-19(17)16-28(22)23(29)13-12-18-15-26-21-11-7-6-10-20(18)21;1-22-14-16(18-13-17(24)9-10-20(18)22)8-11-21(25)23-12-4-6-15-5-2-3-7-19(15)23;1-15-6-4-9-18-21(15)17(14-22-18)11-12-20(24)23-13-5-8-16-7-2-3-10-19(16)23;21-14-7-8-17-15(10-14)16(12-22-17)19(24)11-20(25)23-9-3-5-13-4-1-2-6-18(13)23;23-20(22-12-11-15-5-1-2-6-17(15)14-22)10-9-16-13-21-19-8-4-3-7-18(16)19;1-13(15-12-21-19-14(15)5-4-8-20-19)11-18(23)22-9-10-24-17-7-3-2-6-16(17)22/h6-7,10-11,15,17,19,22,26H,4-5,8-9,12-14,16H2,1-3H3,(H,27,30);9-10,13-15,19,24H,2-8,11-12H2,1H3;4,6,9,14,16,19,22H,2-3,5,7-8,10-13H2,1H3;7-8,10,12-13,18,22H,1-6,9,11H2;3-4,7-8,13,15,17,21H,1-2,5-6,9-12,14H2;4-5,8,12-13,16-17H,2-3,6-7,9-11H2,1H3,(H,20,21).

What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 2071.25 g/mol, XLogP of 24.95, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)propane-1,3-dione;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1-methylindol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;N-tert-butyl-2-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 157279362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).