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

C26H33BrN4O5 — CID 98183852

IUPAC(4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCCCN2CCC[C@@H](C)C2)c(OC)c1
InChIInChI=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
InChIKeyWDMYXQJIFGPHOU-WGDIFIGCSA-N
MW561.48 g/mol
LogP3.90
Rot. Bonds8

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

(4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 98183852) has the molecular formula C26H33BrN4O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is (4R)-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(4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID98183852
Molecular FormulaC26H33BrN4O5
Molecular Weight561.48 g/mol
Exact Mass560.16
IUPAC Name(4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCCCN2CCC[C@@H](C)C2)c(OC)c1
InChIInChI=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
InChIKeyWDMYXQJIFGPHOU-WGDIFIGCSA-N
XLogP3.90
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 93156073
6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074118
(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide
CID 95041927
2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
CID 4057809
6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 5203878
(4R)-4-hydroxy-3-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 92653839
3-(3-bromophenoxy)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55718087
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111878536
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
(2R)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 125057183
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111169228

Frequently Asked Questions

What is the IUPAC name of (4R)-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 (4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide (CID 98183852) is (4R)-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 (4R)-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 (4R)-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 (4R)-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-WGDIFIGCSA-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 (4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?
(4R)-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 (4R)-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 98183852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).