5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate

C45H52N8O7 — CID 159446018

IUPAC5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate
SMILESCOC(=O)CCCCNc1cccc2nc(C3CC3)n(-c3ccccc3)c(=O)c12.NO.O=C(CCCCNc1cccc2nc(C3CC3)n(-c3ccccc3)c(=O)c12)NO
InChIInChI=1S/C23H25N3O3.C22H24N4O3.H3NO/c1-29-20(27)12-5-6-15-24-18-10-7-11-19-21(18)23(28)26(17-8-3-2-4-9-17)22(25-19)16-13-14-16;27-19(25-29)11-4-5-14-23-17-9-6-10-18-20(17)22(28)26(16-7-2-1-3-8-16)21(24-18)15-12-13-15;1-2/h2-4,7-11,16,24H,5-6,12-15H2,1H3;1-3,6-10,15,23,29H,4-5,11-14H2,(H,25,27);2H,1H2
InChIKeyLSTSRZIEXOBTIS-UHFFFAOYSA-N
MW816.96 g/mol
LogP6.70
Rot. Bonds16

About 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate

5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate (PubChem CID 159446018) has the molecular formula C45H52N8O7 and a molecular weight of 816.96 g/mol. Its IUPAC name is 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate.

Molecular Properties

Compound Name5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate
PubChem CID159446018
Molecular FormulaC45H52N8O7
Molecular Weight816.96 g/mol
Exact Mass816.40
IUPAC Name5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate
SMILESCOC(=O)CCCCNc1cccc2nc(C3CC3)n(-c3ccccc3)c(=O)c12.NO.O=C(CCCCNc1cccc2nc(C3CC3)n(-c3ccccc3)c(=O)c12)NO
InChIInChI=1S/C23H25N3O3.C22H24N4O3.H3NO/c1-29-20(27)12-5-6-15-24-18-10-7-11-19-21(18)23(28)26(17-8-3-2-4-9-17)22(25-19)16-13-14-16;27-19(25-29)11-4-5-14-23-17-9-6-10-18-20(17)22(28)26(16-7-2-1-3-8-16)21(24-18)15-12-13-15;1-2/h2-4,7-11,16,24H,5-6,12-15H2,1H3;1-3,6-10,15,23,29H,4-5,11-14H2,(H,25,27);2H,1H2
InChIKeyLSTSRZIEXOBTIS-UHFFFAOYSA-N
XLogP6.70
TPSA215.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
CID 158403850
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
methyl 6-[(2-methylquinolin-4-yl)amino]hexanoate
CID 60716333
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate
CID 71851736
6-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]-N-hydroxyhexanamide;5-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]-N-hydroxypentanamide;2-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 158124446
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
CID 154675468
methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
CID 8736897
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide
CID 142506241
tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate
CID 22622368

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate?
The IUPAC name of 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate (CID 159446018) is 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate.
What is the SMILES notation for 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate?
The canonical SMILES for 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate is COC(=O)CCCCNc1cccc2nc(C3CC3)n(-c3ccccc3)c(=O)c12.NO.O=C(CCCCNc1cccc2nc(C3CC3)n(-c3ccccc3)c(=O)c12)NO.
What is the InChIKey of 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate?
The InChIKey is LSTSRZIEXOBTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.C22H24N4O3.H3NO/c1-29-20(27)12-5-6-15-24-18-10-7-11-19-21(18)23(28)26(17-8-3-2-4-9-17)22(25-19)16-13-14-16;27-19(25-29)11-4-5-14-23-17-9-6-10-18-20(17)22(28)26(16-7-2-1-3-8-16)21(24-18)15-12-13-15;1-2/h2-4,7-11,16,24H,5-6,12-15H2,1H3;1-3,6-10,15,23,29H,4-5,11-14H2,(H,25,27);2H,1H2.
What are the key properties of 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate?
5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate has a molecular weight of 816.96 g/mol, XLogP of 6.70, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]-N-hydroxypentanamide;hydroxylamine;methyl 5-[(2-cyclopropyl-4-oxo-3-phenylquinazolin-5-yl)amino]pentanoate is sourced from PubChem (CID 159446018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).