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

C43H37N5O6 — CID 6729776

About (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-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)-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 6729776) has the molecular formula C43H37N5O6 and a molecular weight of 719.80 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-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)-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: 6729776
• Molecular Formula: C43H37N5O6
• Molecular Weight: 719.80 g/mol
• Exact Mass: 719.27
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-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: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NCc1nc3ccccc3[nH]1)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccc(OCCO)cc1
• InChI: InChI=1S/C43H37N5O6/c49-23-24-53-29-21-19-28(20-22-29)39-43(30-15-7-8-16-31(30)47-42(43)52)35(40(50)44-25-34-45-32-17-9-10-18-33(32)46-34)37-41(51)54-38(27-13-5-2-6-14-27)36(48(37)39)26-11-3-1-4-12-26/h1-22,35-39,49H,23-25H2,(H,44,50)(H,45,46)(H,47,52)/t35-,36-,37-,38+,39+,43-/m0/s1
• InChIKey: ZDIVPPCBCVNMAL-RGGJFFAYSA-N
• XLogP: 5.52
• TPSA: 145.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.80
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-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)-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 6729776) is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-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)-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)-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 O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NCc1nc3ccccc3[nH]1)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccc(OCCO)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-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 ZDIVPPCBCVNMAL-RGGJFFAYSA-N. The full InChI is InChI=1S/C43H37N5O6/c49-23-24-53-29-21-19-28(20-22-29)39-43(30-15-7-8-16-31(30)47-42(43)52)35(40(50)44-25-34-45-32-17-9-10-18-33(32)46-34)37-41(51)54-38(27-13-5-2-6-14-27)36(48(37)39)26-11-3-1-4-12-26/h1-22,35-39,49H,23-25H2,(H,44,50)(H,45,46)(H,47,52)/t35-,36-,37-,38+,39+,43-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-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)-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 719.80 g/mol, XLogP of 5.52, 9 rotatable bonds, 4 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)-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 6729776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).