(4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C63H60N4O13 — CID 3478520

About (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 3478520) has the molecular formula C63H60N4O13 and a molecular weight of 1081.19 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 3478520
• Molecular Formula: C63H60N4O13
• Molecular Weight: 1081.19 g/mol
• Exact Mass: 1080.42
• IUPAC Name: (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C1C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C(c3cccc(OCCO)c3)C13C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC4(O)CCCCCC4)cc13)CC2
• InChI: InChI=1S/C63H60N4O13/c1-76-51-36-44-27-31-64(38-46(44)37-52(51)77-2)58(69)53-55-59(70)80-56(43-16-9-6-10-17-43)54(42-14-7-5-8-15-42)66(55)57(45-18-13-19-48(35-45)78-33-32-68)63(53)49-34-40(26-30-62(73)28-11-3-4-12-29-62)22-25-50(49)65(60(63)71)61(72)79-39-41-20-23-47(24-21-41)67(74)75/h5-10,13-25,34-37,53-57,68,73H,3-4,11-12,27-29,31-33,38-39H2,1-2H3
• InChIKey: AIDLIOAPCNAZOS-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 207.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.19
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 3478520) is (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COc1cc2c(cc1OC)CN(C(=O)C1C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C(c3cccc(OCCO)c3)C13C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC4(O)CCCCCC4)cc13)CC2.

What is the InChIKey of (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is AIDLIOAPCNAZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N4O13/c1-76-51-36-44-27-31-64(38-46(44)37-52(51)77-2)58(69)53-55-59(70)80-56(43-16-9-6-10-17-43)54(42-14-7-5-8-15-42)66(55)57(45-18-13-19-48(35-45)78-33-32-68)63(53)49-34-40(26-30-62(73)28-11-3-4-12-29-62)22-25-50(49)65(60(63)71)61(72)79-39-41-20-23-47(24-21-41)67(74)75/h5-10,13-25,34-37,53-57,68,73H,3-4,11-12,27-29,31-33,38-39H2,1-2H3.

What are the key properties of (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 1081.19 g/mol, XLogP of 9.01, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 3478520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).