N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide

C32H39N7O3 — CID 56645224

IUPACN-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc1-2
InChIInChI=1S/C32H39N7O3/c1-7-20-10-9-11-21(8-2)27(20)35-31(40)30-24-14-12-22-19-33-32(36-28(22)29(24)37-42-30)34-25-15-13-23(18-26(25)41-6)39(5)17-16-38(3)4/h9-11,13,15,18-19H,7-8,12,14,16-17H2,1-6H3,(H,35,40)(H,33,34,36)
InChIKeyRSEIIIAELGDYLQ-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.36
Rot. Bonds11

About N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide (PubChem CID 56645224) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
PubChem CID56645224
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC NameN-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc1-2
InChIInChI=1S/C32H39N7O3/c1-7-20-10-9-11-21(8-2)27(20)35-31(40)30-24-14-12-22-19-33-32(36-28(22)29(24)37-42-30)34-25-15-13-23(18-26(25)41-6)39(5)17-16-38(3)4/h9-11,13,15,18-19H,7-8,12,14,16-17H2,1-6H3,(H,35,40)(H,33,34,36)
InChIKeyRSEIIIAELGDYLQ-UHFFFAOYSA-N
XLogP5.36
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 66713863
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56645023
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
CID 160822913
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44556165
4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxylate
CID 159527857
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555519
2-(2,4-dimethoxyanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267735
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 171547473
5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
CID 46917860
4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
CID 161192823
8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 46886960

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide (CID 56645224) is N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc1-2.
What is the InChIKey of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The InChIKey is RSEIIIAELGDYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-7-20-10-9-11-21(8-2)27(20)35-31(40)30-24-14-12-22-19-33-32(36-28(22)29(24)37-42-30)34-25-15-13-23(18-26(25)41-6)39(5)17-16-38(3)4/h9-11,13,15,18-19H,7-8,12,14,16-17H2,1-6H3,(H,35,40)(H,33,34,36).
What are the key properties of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide is sourced from PubChem (CID 56645224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).