(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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

C46H42N4O6 — CID 6729177

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 6729177) has the molecular formula C46H42N4O6 and a molecular weight of 746.86 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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: 6729177
• Molecular Formula: C46H42N4O6
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.31
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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](c2cccc(OCCO)c2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(N)=O)Cc1ccccc1
• InChI: InChI=1S/C46H42N4O6/c1-49(29-31-13-5-2-6-14-31)24-12-15-30-22-23-37-36(27-30)46(45(54)48-37)38(43(47)52)40-44(53)56-41(33-18-9-4-10-19-33)39(32-16-7-3-8-17-32)50(40)42(46)34-20-11-21-35(28-34)55-26-25-51/h2-11,13-14,16-23,27-28,38-42,51H,24-26,29H2,1H3,(H2,47,52)(H,48,54)/t38-,39-,40-,41+,42+,46-/m1/s1
• InChIKey: SEJJDXKGRYRNII-BCKOHZDJSA-N
• XLogP: 5.30
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 6729177) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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](c2cccc(OCCO)c2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(N)=O)Cc1ccccc1.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 SEJJDXKGRYRNII-BCKOHZDJSA-N. The full InChI is InChI=1S/C46H42N4O6/c1-49(29-31-13-5-2-6-14-31)24-12-15-30-22-23-37-36(27-30)46(45(54)48-37)38(43(47)52)40-44(53)56-41(33-18-9-4-10-19-33)39(32-16-7-3-8-17-32)50(40)42(46)34-20-11-21-35(28-34)55-26-25-51/h2-11,13-14,16-23,27-28,38-42,51H,24-26,29H2,1H3,(H2,47,52)(H,48,54)/t38-,39-,40-,41+,42+,46-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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?

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 746.86 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[benzyl(methyl)amino]prop-1-ynyl]-6'-[3-(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 6729177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).