(3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide

C23H31BrN4O3 — CID 52909517

IUPAC(3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CCCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C1
InChIInChI=1S/C23H31BrN4O3/c1-2-3-4-5-11-25-22(30)17-7-6-12-27(15-17)21(29)10-13-28-16-26-20-9-8-18(24)14-19(20)23(28)31/h8-9,14,16-17H,2-7,10-13,15H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyQSDQNANNEKILQY-QGZVFWFLSA-N
MW491.43 g/mol
LogP3.48
Rot. Bonds9

About (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide

(3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide (PubChem CID 52909517) has the molecular formula C23H31BrN4O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide
PubChem CID52909517
Molecular FormulaC23H31BrN4O3
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Name(3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CCCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C1
InChIInChI=1S/C23H31BrN4O3/c1-2-3-4-5-11-25-22(30)17-7-6-12-27(15-17)21(29)10-13-28-16-26-20-9-8-18(24)14-19(20)23(28)31/h8-9,14,16-17H,2-7,10-13,15H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyQSDQNANNEKILQY-QGZVFWFLSA-N
XLogP3.48
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124697383
6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
2-[4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 39934425
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-6-bromoquinazolin-4-one
CID 119378564
3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopentyl-N-ethylpropanamide
CID 134061062
6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31111530
6-bromo-3-[2-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124612752

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide (CID 52909517) is (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide is CCCCCCNC(=O)[C@@H]1CCCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C1.
What is the InChIKey of (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide?
The InChIKey is QSDQNANNEKILQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31BrN4O3/c1-2-3-4-5-11-25-22(30)17-7-6-12-27(15-17)21(29)10-13-28-16-26-20-9-8-18(24)14-19(20)23(28)31/h8-9,14,16-17H,2-7,10-13,15H2,1H3,(H,25,30)/t17-/m1/s1.
What are the key properties of (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide?
(3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide has a molecular weight of 491.43 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-N-hexylpiperidine-3-carboxamide is sourced from PubChem (CID 52909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).