N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide

C36H36ClN5O3 — CID 11227393

IUPACN-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C36H36ClN5O3/c1-24-13-15-27(16-14-24)34(43)41(20-8-19-38)32(36(45)40(2)3)33-39-31-22-29(37)17-18-30(31)35(44)42(33)23-25-9-7-12-28(21-25)26-10-5-4-6-11-26/h4-7,9-18,21-22,32H,8,19-20,23,38H2,1-3H3
InChIKeyTYOPSQBNGUCXIT-UHFFFAOYSA-N
MW622.17 g/mol
LogP5.69
Rot. Bonds10

About N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide (PubChem CID 11227393) has the molecular formula C36H36ClN5O3 and a molecular weight of 622.17 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide
PubChem CID11227393
Molecular FormulaC36H36ClN5O3
Molecular Weight622.17 g/mol
Exact Mass621.25
IUPAC NameN-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C36H36ClN5O3/c1-24-13-15-27(16-14-24)34(43)41(20-8-19-38)32(36(45)40(2)3)33-39-31-22-29(37)17-18-30(31)35(44)42(33)23-25-9-7-12-28(21-25)26-10-5-4-6-11-26/h4-7,9-18,21-22,32H,8,19-20,23,38H2,1-3H3
InChIKeyTYOPSQBNGUCXIT-UHFFFAOYSA-N
XLogP5.69
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.17
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
CID 143056318
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 58378181
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide
CID 11467497
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide
CID 11598082
ethyl 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[3-(dimethylamino)propyl-(2-methylbenzoyl)amino]acetate
CID 91599392
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-bromo-N,N-dimethylacetamide;ethane
CID 143056327
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758307
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-3-methylbutan-2-yl]-4-methylbenzamide
CID 11306545

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide (CID 11227393) is N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide?
The InChIKey is TYOPSQBNGUCXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O3/c1-24-13-15-27(16-14-24)34(43)41(20-8-19-38)32(36(45)40(2)3)33-39-31-22-29(37)17-18-30(31)35(44)42(33)23-25-9-7-12-28(21-25)26-10-5-4-6-11-26/h4-7,9-18,21-22,32H,8,19-20,23,38H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide has a molecular weight of 622.17 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 11227393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).