(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 6729559

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](C(=O)N3CCCCCCC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1
InChIInChI=1S/C51H49N3O7/c1-59-38-26-23-34(24-27-38)21-22-35-25-28-41-40(33-35)51(50(58)52-41)43(48(56)53-29-13-3-2-4-14-30-53)45-49(57)61-46(37-17-9-6-10-18-37)44(36-15-7-5-8-16-36)54(45)47(51)39-19-11-12-20-42(39)60-32-31-55/h5-12,15-20,23-28,33,43-47,55H,2-4,13-14,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m0/s1
InChIKeyGVBLZGZNVFMXFB-KIBNOENRSA-N
MW815.97 g/mol
LogP7.53
Rot. Bonds8

About (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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

(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 6729559) has the molecular formula C51H49N3O7 and a molecular weight of 815.97 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 CID6729559
Molecular FormulaC51H49N3O7
Molecular Weight815.97 g/mol
Exact Mass815.36
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](C(=O)N3CCCCCCC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1
InChIInChI=1S/C51H49N3O7/c1-59-38-26-23-34(24-27-38)21-22-35-25-28-41-40(33-35)51(50(58)52-41)43(48(56)53-29-13-3-2-4-14-30-53)45-49(57)61-46(37-17-9-6-10-18-37)44(36-15-7-5-8-16-36)54(45)47(51)39-19-11-12-20-42(39)60-32-31-55/h5-12,15-20,23-28,33,43-47,55H,2-4,13-14,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m0/s1
InChIKeyGVBLZGZNVFMXFB-KIBNOENRSA-N
XLogP7.53
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.97
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 6729559) is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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](C(=O)N3CCCCCCC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 GVBLZGZNVFMXFB-KIBNOENRSA-N. The full InChI is InChI=1S/C51H49N3O7/c1-59-38-26-23-34(24-27-38)21-22-35-25-28-41-40(33-35)51(50(58)52-41)43(48(56)53-29-13-3-2-4-14-30-53)45-49(57)61-46(37-17-9-6-10-18-37)44(36-15-7-5-8-16-36)54(45)47(51)39-19-11-12-20-42(39)60-32-31-55/h5-12,15-20,23-28,33,43-47,55H,2-4,13-14,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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?
(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-6'-[2-(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 6729559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).