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

C46H47N3O7 — CID 6729053

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12
InChIInChI=1S/C46H47N3O7/c50-27-13-10-14-31-19-24-37-36(30-31)46(45(54)47-37)38(43(52)48-25-11-2-1-3-12-26-48)40-44(53)56-41(33-17-8-5-9-18-33)39(32-15-6-4-7-16-32)49(40)42(46)34-20-22-35(23-21-34)55-29-28-51/h4-9,15-24,30,38-42,50-51H,1-3,11-13,25-29H2,(H,47,54)/t38-,39-,40-,41+,42+,46-/m1/s1
InChIKeyRMPZCSZLEQLCKF-BCKOHZDJSA-N
MW753.90 g/mol
LogP5.86
Rot. Bonds8

About (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729053) has the molecular formula C46H47N3O7 and a molecular weight of 753.90 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
PubChem CID6729053
Molecular FormulaC46H47N3O7
Molecular Weight753.90 g/mol
Exact Mass753.34
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12
InChIInChI=1S/C46H47N3O7/c50-27-13-10-14-31-19-24-37-36(30-31)46(45(54)47-37)38(43(52)48-25-11-2-1-3-12-26-48)40-44(53)56-41(33-17-8-5-9-18-33)39(32-15-6-4-7-16-32)49(40)42(46)34-20-22-35(23-21-34)55-29-28-51/h4-9,15-24,30,38-42,50-51H,1-3,11-13,25-29H2,(H,47,54)/t38-,39-,40-,41+,42+,46-/m1/s1
InChIKeyRMPZCSZLEQLCKF-BCKOHZDJSA-N
XLogP5.86
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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 (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729053) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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 RMPZCSZLEQLCKF-BCKOHZDJSA-N. The full InChI is InChI=1S/C46H47N3O7/c50-27-13-10-14-31-19-24-37-36(30-31)46(45(54)47-37)38(43(52)48-25-11-2-1-3-12-26-48)40-44(53)56-41(33-17-8-5-9-18-33)39(32-15-6-4-7-16-32)49(40)42(46)34-20-22-35(23-21-34)55-29-28-51/h4-9,15-24,30,38-42,50-51H,1-3,11-13,25-29H2,(H,47,54)/t38-,39-,40-,41+,42+,46-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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 753.90 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).