(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

C60H58N4O8 — CID 6730450

About (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 6730450) has the molecular formula C60H58N4O8 and a molecular weight of 963.14 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• PubChem CID: 6730450
• Molecular Formula: C60H58N4O8
• Molecular Weight: 963.14 g/mol
• Exact Mass: 962.43
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• SMILES: COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccccc3OCCO)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCCCCCC2)cc1
• InChI: InChI=1S/C60H58N4O8/c1-40(43-19-9-6-10-20-43)61-59(69)63-49-34-31-42(28-27-41-29-32-46(70-2)33-30-41)39-48(49)60(58(63)68)51(56(66)62-35-17-4-3-5-18-36-62)53-57(67)72-54(45-23-13-8-14-24-45)52(44-21-11-7-12-22-44)64(53)55(60)47-25-15-16-26-50(47)71-38-37-65/h6-16,19-26,29-34,39-40,51-55,65H,3-5,17-18,35-38H2,1-2H3,(H,61,69)/t40-,51-,52-,53-,54+,55+,60-/m1/s1
• InChIKey: UTEKXEKHWCTNKA-CCFQYORKSA-N
• XLogP: 9.40
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.14
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The IUPAC name of (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 6730450) is (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

What is the SMILES notation for (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The canonical SMILES for (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccccc3OCCO)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCCCCCC2)cc1.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The InChIKey is UTEKXEKHWCTNKA-CCFQYORKSA-N. The full InChI is InChI=1S/C60H58N4O8/c1-40(43-19-9-6-10-20-43)61-59(69)63-49-34-31-42(28-27-41-29-32-46(70-2)33-30-41)39-48(49)60(58(63)68)51(56(66)62-35-17-4-3-5-18-36-62)53-57(67)72-54(45-23-13-8-14-24-45)52(44-21-11-7-12-22-44)64(53)55(60)47-25-15-16-26-50(47)71-38-37-65/h6-16,19-26,29-34,39-40,51-55,65H,3-5,17-18,35-38H2,1-2H3,(H,61,69)/t40-,51-,52-,53-,54+,55+,60-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 963.14 g/mol, XLogP of 9.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 6730450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).