11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

C32H33N5O8 — CID 163138664

IUPAC11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CC4CC(C3)c3ccc([NH+]([O-])O)c(=O)n3C4)C21
InChIInChI=1S/C32H33N5O8/c1-44-25-12-9-21-27(28(25)45-2)32(41)36-23-7-4-3-6-20(23)30(39)34(29(21)36)13-5-8-26(38)33-15-18-14-19(17-33)22-10-11-24(37(42)43)31(40)35(22)16-18/h3-4,6-7,9-12,18-19,29,37,42H,5,8,13-17H2,1-2H3
InChIKeyIYGMFMCHYPDZOP-UHFFFAOYSA-N
MW615.64 g/mol
LogP1.81
Rot. Bonds7

About 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (PubChem CID 163138664) has the molecular formula C32H33N5O8 and a molecular weight of 615.64 g/mol. Its IUPAC name is 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

Molecular Properties

Compound Name11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
PubChem CID163138664
Molecular FormulaC32H33N5O8
Molecular Weight615.64 g/mol
Exact Mass615.23
IUPAC Name11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CC4CC(C3)c3ccc([NH+]([O-])O)c(=O)n3C4)C21
InChIInChI=1S/C32H33N5O8/c1-44-25-12-9-21-27(28(25)45-2)32(41)36-23-7-4-3-6-20(23)30(39)34(29(21)36)13-5-8-26(38)33-15-18-14-19(17-33)22-10-11-24(37(42)43)31(40)35(22)16-18/h3-4,6-7,9-12,18-19,29,37,42H,5,8,13-17H2,1-2H3
InChIKeyIYGMFMCHYPDZOP-UHFFFAOYSA-N
XLogP1.81
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.64
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide with MolForge

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Related Compounds

9,10-dimethoxy-6-[3-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 171152990
11-[3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163126171
(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 125429662
9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 91638242
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127252859
(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941
9,10-dimethoxy-6-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)ethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127253600
6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 163126174
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-benzylpropanamide
CID 99995857

Frequently Asked Questions

What is the IUPAC name of 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The IUPAC name of 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (CID 163138664) is 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.
What is the SMILES notation for 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The canonical SMILES for 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CC4CC(C3)c3ccc([NH+]([O-])O)c(=O)n3C4)C21.
What is the InChIKey of 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The InChIKey is IYGMFMCHYPDZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O8/c1-44-25-12-9-21-27(28(25)45-2)32(41)36-23-7-4-3-6-20(23)30(39)34(29(21)36)13-5-8-26(38)33-15-18-14-19(17-33)22-10-11-24(37(42)43)31(40)35(22)16-18/h3-4,6-7,9-12,18-19,29,37,42H,5,8,13-17H2,1-2H3.
What are the key properties of 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide has a molecular weight of 615.64 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is sourced from PubChem (CID 163138664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).