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

C26H34N4O5 — CID 93156073

IUPAC(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCCN2CCC[C@H](C)C2)c(OC)c1
InChIInChI=1S/C26H34N4O5/c1-18-8-6-14-29(17-18)15-7-13-27-24(31)26(33)20-9-4-5-10-21(20)28-25(32)30(26)22-12-11-19(34-2)16-23(22)35-3/h4-5,9-12,16,18,33H,6-8,13-15,17H2,1-3H3,(H,27,31)(H,28,32)/t18-,26+/m0/s1
InChIKeyRQAWQWQBSPHELC-HFJWLAOPSA-N
MW482.58 g/mol
LogP3.14
Rot. Bonds8

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

(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 93156073) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID93156073
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCCN2CCC[C@H](C)C2)c(OC)c1
InChIInChI=1S/C26H34N4O5/c1-18-8-6-14-29(17-18)15-7-13-27-24(31)26(33)20-9-4-5-10-21(20)28-25(32)30(26)22-12-11-19(34-2)16-23(22)35-3/h4-5,9-12,16,18,33H,6-8,13-15,17H2,1-3H3,(H,27,31)(H,28,32)/t18-,26+/m0/s1
InChIKeyRQAWQWQBSPHELC-HFJWLAOPSA-N
XLogP3.14
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.14
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

(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
(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
(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide
CID 95041927
(4R)-4-hydroxy-3-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 92653839
6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074118
3-(4-ethylphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 3549664
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
4-hydroxy-3-(3-methoxyphenyl)-N-(2-methylcyclohexyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 4047900
2-(2,4-dimethoxyphenyl)-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947426
(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)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide (CID 93156073) is (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide is COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCCN2CCC[C@H](C)C2)c(OC)c1.
What is the InChIKey of (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is RQAWQWQBSPHELC-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-18-8-6-14-29(17-18)15-7-13-27-24(31)26(33)20-9-4-5-10-21(20)28-25(32)30(26)22-12-11-19(34-2)16-23(22)35-3/h4-5,9-12,16,18,33H,6-8,13-15,17H2,1-3H3,(H,27,31)(H,28,32)/t18-,26+/m0/s1.
What are the key properties of (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide?
(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 93156073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).