(4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide

About (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide

(4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 99735765) has the molecular formula C26H33BrN4O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name	(4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID	99735765
Molecular Formula	C26H33BrN4O5
Molecular Weight	561.48 g/mol
Exact Mass	560.16
IUPAC Name	(4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
SMILES	COc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCCN2CCC[C@@H](C)C2)c(OC)c1
InChI	InChI=1S/C26H33BrN4O5/c1-17-6-4-12-30(16-17)13-5-11-28-24(32)26(34)20-14-18(27)7-9-21(20)29-25(33)31(26)22-10-8-19(35-2)15-23(22)36-3/h7-10,14-15,17,34H,4-6,11-13,16H2,1-3H3,(H,28,32)(H,29,33)/t17-,26+/m1/s1
InChIKey	WDMYXQJIFGPHOU-QUGAMOGWSA-N
XLogP	3.90
TPSA	103.37 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?

The IUPAC name of (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide (CID 99735765) is (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide.

What is the SMILES notation for (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?

The canonical SMILES for (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide is COc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCCN2CCC[C@@H](C)C2)c(OC)c1.

What is the InChIKey of (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?

The InChIKey is WDMYXQJIFGPHOU-QUGAMOGWSA-N. The full InChI is InChI=1S/C26H33BrN4O5/c1-17-6-4-12-30(16-17)13-5-11-28-24(32)26(34)20-14-18(27)7-9-21(20)29-25(33)31(26)22-10-8-19(35-2)15-23(22)36-3/h7-10,14-15,17,34H,4-6,11-13,16H2,1-3H3,(H,28,32)(H,29,33)/t17-,26+/m1/s1.

What are the key properties of (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?

(4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 561.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 99735765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).