(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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

C54H48N6O6 — CID 6729435

About (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729435) has the molecular formula C54H48N6O6 and a molecular weight of 877.01 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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: 6729435
• Molecular Formula: C54H48N6O6
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.36
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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
• SMILES: CN(CC#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(OCCO)cc1)Cc1ccccc1
• InChI: InChI=1S/C54H48N6O6/c1-59(34-36-14-5-2-6-15-36)29-13-16-35-23-28-42-41(32-35)54(53(64)58-42)46(51(62)55-33-45-56-43-21-11-12-22-44(43)57-45)48-52(63)66-49(38-19-9-4-10-20-38)47(37-17-7-3-8-18-37)60(48)50(54)39-24-26-40(27-25-39)65-31-30-61/h2-12,14-15,17-28,32,46-50,61H,29-31,33-34H2,1H3,(H,55,62)(H,56,57)(H,58,64)/t46-,47-,48-,49+,50+,54-/m0/s1
• InChIKey: WTIRJIYEVSUFJC-YJFULZIISA-N
• XLogP: 7.00
• TPSA: 149.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729435) is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 CN(CC#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(OCCO)cc1)Cc1ccccc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 WTIRJIYEVSUFJC-YJFULZIISA-N. The full InChI is InChI=1S/C54H48N6O6/c1-59(34-36-14-5-2-6-15-36)29-13-16-35-23-28-42-41(32-35)54(53(64)58-42)46(51(62)55-33-45-56-43-21-11-12-22-44(43)57-45)48-52(63)66-49(38-19-9-4-10-20-38)47(37-17-7-3-8-18-37)60(48)50(54)39-24-26-40(27-25-39)65-31-30-61/h2-12,14-15,17-28,32,46-50,61H,29-31,33-34H2,1H3,(H,55,62)(H,56,57)(H,58,64)/t46-,47-,48-,49+,50+,54-/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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 877.01 g/mol, XLogP of 7.00, 12 rotatable bonds, 4 hydrogen bond donors, and 9 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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).