(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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

C59H60N4O11 — CID 6730605

About (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 6730605) has the molecular formula C59H60N4O11 and a molecular weight of 1001.15 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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: 6730605
• Molecular Formula: C59H60N4O11
• Molecular Weight: 1001.15 g/mol
• Exact Mass: 1000.43
• IUPAC Name: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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: O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12
• InChI: InChI=1S/C59H60N4O11/c64-36-37-72-48-23-13-12-22-45(48)53-59(49(54(65)60-34-16-4-1-5-17-35-60)51-55(66)74-52(43-20-10-7-11-21-43)50(62(51)53)42-18-8-6-9-19-42)46-38-40(30-33-58(69)31-14-2-3-15-32-58)26-29-47(46)61(56(59)67)57(68)73-39-41-24-27-44(28-25-41)63(70)71/h6-13,18-29,38,49-53,64,69H,1-5,14-17,31-32,34-37,39H2/t49-,50-,51-,52+,53+,59-/m1/s1
• InChIKey: WGTXFFGNTLEDOR-XOPUVOMDSA-N
• XLogP: 9.20
• TPSA: 189.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.15
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 6730605) is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 WGTXFFGNTLEDOR-XOPUVOMDSA-N. The full InChI is InChI=1S/C59H60N4O11/c64-36-37-72-48-23-13-12-22-45(48)53-59(49(54(65)60-34-16-4-1-5-17-35-60)51-55(66)74-52(43-20-10-7-11-21-43)50(62(51)53)42-18-8-6-9-19-42)46-38-40(30-33-58(69)31-14-2-3-15-32-58)26-29-47(46)61(56(59)67)57(68)73-39-41-24-27-44(28-25-41)63(70)71/h6-13,18-29,38,49-53,64,69H,1-5,14-17,31-32,34-37,39H2/t49-,50-,51-,52+,53+,59-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 1001.15 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 6730605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).