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

C37H43N7O4 — CID 56645023

IUPACN-(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
SMILESCCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC)nc1-2
InChIInChI=1S/C37H43N7O4/c1-4-23-10-8-11-24(5-2)31(23)40-35(45)34-28-15-13-26-21-38-37(41-32(26)33(28)42-48-34)39-29-16-14-25(20-30(29)47-3)36(46)44-19-9-12-27(44)22-43-17-6-7-18-43/h8,10-11,14,16,20-21,27H,4-7,9,12-13,15,17-19,22H2,1-3H3,(H,40,45)(H,38,39,41)/t27-/m1/s1
InChIKeyYSEOMVGRCYTYOQ-HHHXNRCGSA-N
MW649.80 g/mol
LogP6.06
Rot. Bonds10

About 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

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 (PubChem CID 56645023) has the molecular formula C37H43N7O4 and a molecular weight of 649.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID56645023
Molecular FormulaC37H43N7O4
Molecular Weight649.80 g/mol
Exact Mass649.34
IUPAC NameN-(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
SMILESCCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC)nc1-2
InChIInChI=1S/C37H43N7O4/c1-4-23-10-8-11-24(5-2)31(23)40-35(45)34-28-15-13-26-21-38-37(41-32(26)33(28)42-48-34)39-29-16-14-25(20-30(29)47-3)36(46)44-19-9-12-27(44)22-43-17-6-7-18-43/h8,10-11,14,16,20-21,27H,4-7,9,12-13,15,17-19,22H2,1-3H3,(H,40,45)(H,38,39,41)/t27-/m1/s1
InChIKeyYSEOMVGRCYTYOQ-HHHXNRCGSA-N
XLogP6.06
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
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
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164638183
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
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
ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67203280
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
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC)nc1-2.
What is the InChIKey of 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?
The InChIKey is YSEOMVGRCYTYOQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H43N7O4/c1-4-23-10-8-11-24(5-2)31(23)40-35(45)34-28-15-13-26-21-38-37(41-32(26)33(28)42-48-34)39-29-16-14-25(20-30(29)47-3)36(46)44-19-9-12-27(44)22-43-17-6-7-18-43/h8,10-11,14,16,20-21,27H,4-7,9,12-13,15,17-19,22H2,1-3H3,(H,40,45)(H,38,39,41)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 649.80 g/mol, XLogP of 6.06, 10 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-[2-methoxy-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide is sourced from PubChem (CID 56645023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).