1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid

C23H27N5O6S — CID 135770588

IUPAC1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1-c1nc2cc(N)c(N)cc2c(=O)[nH]1
InChIInChI=1S/C23H27N5O6S/c1-2-9-34-20-4-3-14(35(32,33)28-7-5-13(6-8-28)23(30)31)10-16(20)21-26-19-12-18(25)17(24)11-15(19)22(29)27-21/h3-4,10-13H,2,5-9,24-25H2,1H3,(H,30,31)(H,26,27,29)
InChIKeyOIZRSXFOKOXFGO-UHFFFAOYSA-N
MW501.57 g/mol
LogP2.03
Rot. Bonds7

About 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid

1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 135770588) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID135770588
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1-c1nc2cc(N)c(N)cc2c(=O)[nH]1
InChIInChI=1S/C23H27N5O6S/c1-2-9-34-20-4-3-14(35(32,33)28-7-5-13(6-8-28)23(30)31)10-16(20)21-26-19-12-18(25)17(24)11-15(19)22(29)27-21/h3-4,10-13H,2,5-9,24-25H2,1H3,(H,30,31)(H,26,27,29)
InChIKeyOIZRSXFOKOXFGO-UHFFFAOYSA-N
XLogP2.03
TPSA181.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylic acid
CID 135770608
ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate
CID 135506339
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935
2-pyrrolidin-1-ylethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
CID 142642359
6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
CID 135770578
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146624467
2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
CID 142642417
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146655119
2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 146624436

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid (CID 135770588) is 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid is CCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1-c1nc2cc(N)c(N)cc2c(=O)[nH]1.
What is the InChIKey of 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is OIZRSXFOKOXFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-2-9-34-20-4-3-14(35(32,33)28-7-5-13(6-8-28)23(30)31)10-16(20)21-26-19-12-18(25)17(24)11-15(19)22(29)27-21/h3-4,10-13H,2,5-9,24-25H2,1H3,(H,30,31)(H,26,27,29).
What are the key properties of 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 501.57 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135770588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).