(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C51H49N3O7 — CID 6729031

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

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 6729031) has the molecular formula C51H49N3O7 and a molecular weight of 815.97 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

• Compound Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• PubChem CID: 6729031
• Molecular Formula: C51H49N3O7
• Molecular Weight: 815.97 g/mol
• Exact Mass: 815.36
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCCCCCC2)cc1
• InChI: InChI=1S/C51H49N3O7/c1-59-39-24-19-34(20-25-39)17-18-35-21-28-42-41(33-35)51(50(58)52-42)43(48(56)53-29-11-3-2-4-12-30-53)45-49(57)61-46(37-15-9-6-10-16-37)44(36-13-7-5-8-14-36)54(45)47(51)38-22-26-40(27-23-38)60-32-31-55/h5-10,13-16,19-28,33,43-47,55H,2-4,11-12,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m1/s1
• InChIKey: VACCNIRAJOIDQS-RVKOZMQOSA-N
• XLogP: 7.53
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.97
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729031) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

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

The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCCCCCC2)cc1.

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

The InChIKey is VACCNIRAJOIDQS-RVKOZMQOSA-N. The full InChI is InChI=1S/C51H49N3O7/c1-59-39-24-19-34(20-25-39)17-18-35-21-28-42-41(33-35)51(50(58)52-42)43(48(56)53-29-11-3-2-4-12-30-53)45-49(57)61-46(37-15-9-6-10-16-37)44(36-13-7-5-8-14-36)54(45)47(51)38-22-26-40(27-23-38)60-32-31-55/h5-10,13-16,19-28,33,43-47,55H,2-4,11-12,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m1/s1.

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

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 815.97 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 6729031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).