(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C41H35N3O5 — CID 6729364

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(O)cc2)[C@]12C(=O)Nc1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C41H35N3O5/c42-38(46)33-35-39(47)49-36(28-14-8-3-9-15-28)34(27-12-6-2-7-13-27)44(35)37(29-19-21-30(45)22-20-29)41(33)31-24-26(18-23-32(31)43-40(41)48)17-16-25-10-4-1-5-11-25/h2-3,6-10,12-15,18-24,33-37,45H,1,4-5,11H2,(H2,42,46)(H,43,48)/t33-,34-,35-,36+,37+,41-/m1/s1
InChIKeyPYRVILXQRDEHJS-FIZCLYLKSA-N
MW649.75 g/mol
LogP6.00
Rot. Bonds4

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729364) has the molecular formula C41H35N3O5 and a molecular weight of 649.75 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

Compound Name(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
PubChem CID6729364
Molecular FormulaC41H35N3O5
Molecular Weight649.75 g/mol
Exact Mass649.26
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(O)cc2)[C@]12C(=O)Nc1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C41H35N3O5/c42-38(46)33-35-39(47)49-36(28-14-8-3-9-15-28)34(27-12-6-2-7-13-27)44(35)37(29-19-21-30(45)22-20-29)41(33)31-24-26(18-23-32(31)43-40(41)48)17-16-25-10-4-1-5-11-25/h2-3,6-10,12-15,18-24,33-37,45H,1,4-5,11H2,(H2,42,46)(H,43,48)/t33-,34-,35-,36+,37+,41-/m1/s1
InChIKeyPYRVILXQRDEHJS-FIZCLYLKSA-N
XLogP6.00
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide 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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729364) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.
What is the SMILES notation for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is NC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(O)cc2)[C@]12C(=O)Nc1ccc(C#CC3=CCCCC3)cc12.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The InChIKey is PYRVILXQRDEHJS-FIZCLYLKSA-N. The full InChI is InChI=1S/C41H35N3O5/c42-38(46)33-35-39(47)49-36(28-14-8-3-9-15-28)34(27-12-6-2-7-13-27)44(35)37(29-19-21-30(45)22-20-29)41(33)31-24-26(18-23-32(31)43-40(41)48)17-16-25-10-4-1-5-11-25/h2-3,6-10,12-15,18-24,33-37,45H,1,4-5,11H2,(H2,42,46)(H,43,48)/t33-,34-,35-,36+,37+,41-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 649.75 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).