(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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

C45H37N7O6 — CID 6729655

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)NCc2nc3ccccc3[nH]2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C45H37N7O6/c46-44(57)47-23-9-10-26-17-22-32-31(24-26)45(43(56)51-32)36(41(54)48-25-35-49-33-15-7-8-16-34(33)50-35)38-42(55)58-39(28-13-5-2-6-14-28)37(27-11-3-1-4-12-27)52(38)40(45)29-18-20-30(53)21-19-29/h1-8,11-22,24,36-40,53H,23,25H2,(H,48,54)(H,49,50)(H,51,56)(H3,46,47,57)/t36-,37-,38-,39+,40+,45-/m0/s1
InChIKeyDNWNQFSTGZQKPV-OQKCNIIDSA-N
MW771.83 g/mol
LogP4.88
Rot. Bonds7

About (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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

(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 6729655) has the molecular formula C45H37N7O6 and a molecular weight of 771.83 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 CID6729655
Molecular FormulaC45H37N7O6
Molecular Weight771.83 g/mol
Exact Mass771.28
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)NCc2nc3ccccc3[nH]2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C45H37N7O6/c46-44(57)47-23-9-10-26-17-22-32-31(24-26)45(43(56)51-32)36(41(54)48-25-35-49-33-15-7-8-16-34(33)50-35)38-42(55)58-39(28-13-5-2-6-14-28)37(27-11-3-1-4-12-27)52(38)40(45)29-18-20-30(53)21-19-29/h1-8,11-22,24,36-40,53H,23,25H2,(H,48,54)(H,49,50)(H,51,56)(H3,46,47,57)/t36-,37-,38-,39+,40+,45-/m0/s1
InChIKeyDNWNQFSTGZQKPV-OQKCNIIDSA-N
XLogP4.88
TPSA191.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.83
LogP ≤ 54.88
H-Bond Donors ≤ 56
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)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 6729655) is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)NCc2nc3ccccc3[nH]2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 DNWNQFSTGZQKPV-OQKCNIIDSA-N. The full InChI is InChI=1S/C45H37N7O6/c46-44(57)47-23-9-10-26-17-22-32-31(24-26)45(43(56)51-32)36(41(54)48-25-35-49-33-15-7-8-16-34(33)50-35)38-42(55)58-39(28-13-5-2-6-14-28)37(27-11-3-1-4-12-27)52(38)40(45)29-18-20-30(53)21-19-29/h1-8,11-22,24,36-40,53H,23,25H2,(H,48,54)(H,49,50)(H,51,56)(H3,46,47,57)/t36-,37-,38-,39+,40+,45-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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?
(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 771.83 g/mol, XLogP of 4.88, 7 rotatable bonds, 6 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)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-(carbamoylamino)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 6729655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).