(9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C31H35N3O8 — CID 171363334

About (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171363334) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 171363334
• Molecular Formula: C31H35N3O8
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CC5C[C@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)c12)OC(C)(C)CC3
• InChI: InChI=1S/C31H35N3O8/c1-4-5-6-19-12-27(36)41-29-21-9-10-31(2,3)42-24(21)13-25(28(19)29)40-17-26(35)32-14-18-11-20(16-32)22-7-8-23(34(38)39)30(37)33(22)15-18/h7-8,12-13,18,20H,4-6,9-11,14-17H2,1-3H3/t18-,20?/m1/s1
• InChIKey: JYVSTBJECRWNBJ-QSVWIEALSA-N
• XLogP: 4.33
• TPSA: 134.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171363334) is (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CC5C[C@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)c12)OC(C)(C)CC3.

What is the InChIKey of (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JYVSTBJECRWNBJ-QSVWIEALSA-N. The full InChI is InChI=1S/C31H35N3O8/c1-4-5-6-19-12-27(36)41-29-21-9-10-31(2,3)42-24(21)13-25(28(19)29)40-17-26(35)32-14-18-11-20(16-32)22-7-8-23(34(38)39)30(37)33(22)15-18/h7-8,12-13,18,20H,4-6,9-11,14-17H2,1-3H3/t18-,20?/m1/s1.

What are the key properties of (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 577.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171363334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).