(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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

C42H32N6O5 — CID 6729375

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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#CCn3nnc4ccccc43)cc12
InChIInChI=1S/C42H32N6O5/c43-39(50)34-36-40(51)53-37(27-13-5-2-6-14-27)35(26-11-3-1-4-12-26)48(36)38(28-18-20-29(49)21-19-28)42(34)30-24-25(17-22-31(30)44-41(42)52)10-9-23-47-33-16-8-7-15-32(33)45-46-47/h1-8,11-22,24,34-38,49H,23H2,(H2,43,50)(H,44,52)/t34-,35-,36-,37+,38+,42-/m1/s1
InChIKeyWSIQXGUQDJERMN-UNEYRYTCSA-N
MW700.76 g/mol
LogP4.94
Rot. Bonds5

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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 6729375) has the molecular formula C42H32N6O5 and a molecular weight of 700.76 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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 CID6729375
Molecular FormulaC42H32N6O5
Molecular Weight700.76 g/mol
Exact Mass700.24
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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#CCn3nnc4ccccc43)cc12
InChIInChI=1S/C42H32N6O5/c43-39(50)34-36-40(51)53-37(27-13-5-2-6-14-27)35(26-11-3-1-4-12-26)48(36)38(28-18-20-29(49)21-19-28)42(34)30-24-25(17-22-31(30)44-41(42)52)10-9-23-47-33-16-8-7-15-32(33)45-46-47/h1-8,11-22,24,34-38,49H,23H2,(H2,43,50)(H,44,52)/t34-,35-,36-,37+,38+,42-/m1/s1
InChIKeyWSIQXGUQDJERMN-UNEYRYTCSA-N
XLogP4.94
TPSA152.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.76
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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 6729375) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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#CCn3nnc4ccccc43)cc12.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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 WSIQXGUQDJERMN-UNEYRYTCSA-N. The full InChI is InChI=1S/C42H32N6O5/c43-39(50)34-36-40(51)53-37(27-13-5-2-6-14-27)35(26-11-3-1-4-12-26)48(36)38(28-18-20-29(49)21-19-28)42(34)30-24-25(17-22-31(30)44-41(42)52)10-9-23-47-33-16-8-7-15-32(33)45-46-47/h1-8,11-22,24,34-38,49H,23H2,(H2,43,50)(H,44,52)/t34-,35-,36-,37+,38+,42-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-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 700.76 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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 6729375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).