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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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).