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

C31H36N3O8- — CID 163126721

IUPAC11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CC5CC(C4)c4ccc(N([O-])O)c(=O)n4C5)c12)OC(C)(C)CC3
InChIInChI=1S/C31H36N3O8/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/h7-8,12-13,18,20,38H,4-6,9-11,14-17H2,1-3H3/q-1
InChIKeyMGULOQRDEYWIQC-UHFFFAOYSA-N
MW578.64 g/mol
LogP4.12
Rot. Bonds7

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

11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163126721) has the molecular formula C31H36N3O8- and a molecular weight of 578.64 g/mol. Its IUPAC name is 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163126721
Molecular FormulaC31H36N3O8-
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Name11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CC5CC(C4)c4ccc(N([O-])O)c(=O)n4C5)c12)OC(C)(C)CC3
InChIInChI=1S/C31H36N3O8/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/h7-8,12-13,18,20,38H,4-6,9-11,14-17H2,1-3H3/q-1
InChIKeyMGULOQRDEYWIQC-UHFFFAOYSA-N
XLogP4.12
TPSA137.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125428278
N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163125410
(1R,9S)-11-[2-[(3-benzyl-4,8,8-trimethyl-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 125428731
5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163153536
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 8016346
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]-3-methylsulfanylpropanoic acid
CID 73256704
11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256667
(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162980635
(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 40816521
(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163168986
(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163140241

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163126721) is 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CC5CC(C4)c4ccc(N([O-])O)c(=O)n4C5)c12)OC(C)(C)CC3.
What is the InChIKey of 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MGULOQRDEYWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N3O8/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/h7-8,12-13,18,20,38H,4-6,9-11,14-17H2,1-3H3/q-1.
What are the key properties of 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 578.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163126721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).