N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide

C30H32BrClN4O2 — CID 11261882

IUPACN-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide
SMILESCCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3
InChIKeyPZVLDHUUSWUATQ-UHFFFAOYSA-N
MW595.97 g/mol
LogP6.41
Rot. Bonds10

About N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide

N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 11261882) has the molecular formula C30H32BrClN4O2 and a molecular weight of 595.97 g/mol. Its IUPAC name is N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide
PubChem CID11261882
Molecular FormulaC30H32BrClN4O2
Molecular Weight595.97 g/mol
Exact Mass594.14
IUPAC NameN-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide
SMILESCCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3
InChIKeyPZVLDHUUSWUATQ-UHFFFAOYSA-N
XLogP6.41
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.97
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide (CID 11261882) is N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide is CCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is PZVLDHUUSWUATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3.
What are the key properties of N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 595.97 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 11261882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).