2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid

C20H25N7O3S — CID 67975503

IUPAC2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid
SMILESCSc1ncc2ccc3c(C(N)=O)nn(CC4CCN(CCNC(=O)O)CC4)c3c2n1
InChIInChI=1S/C20H25N7O3S/c1-31-19-23-10-13-2-3-14-16(18(21)28)25-27(17(14)15(13)24-19)11-12-4-7-26(8-5-12)9-6-22-20(29)30/h2-3,10,12,22H,4-9,11H2,1H3,(H2,21,28)(H,29,30)
InChIKeyFXABYUXFHKKJJH-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.78
Rot. Bonds7

About 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid

2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid (PubChem CID 67975503) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid
PubChem CID67975503
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid
SMILESCSc1ncc2ccc3c(C(N)=O)nn(CC4CCN(CCNC(=O)O)CC4)c3c2n1
InChIInChI=1S/C20H25N7O3S/c1-31-19-23-10-13-2-3-14-16(18(21)28)25-27(17(14)15(13)24-19)11-12-4-7-26(8-5-12)9-6-22-20(29)30/h2-3,10,12,22H,4-9,11H2,1H3,(H2,21,28)(H,29,30)
InChIKeyFXABYUXFHKKJJH-UHFFFAOYSA-N
XLogP1.78
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid with MolForge

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Related Compounds

1-(3-aminopropyl)-8-(3-(2-(dimethylamino)-2-oxoethyl)phenylamino)-N-((2-methylpyridin-4-yl)methyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46911003
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 21
CID 44232693
8-(phenylamino)-1-(piperidin-4-ylmethyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46829289
8-{[2-(Acetylamino)phenyl]amino}-1-methyl-4,5-dihydro-1Hpyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46887188
8-anilino-N-ethyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 145993615
9-(4-Aminocyclohexyl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline-7-carboxamide
CID 60141985
8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 45139989
8-[(1-acetylpiperidin-4-yl)amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 45139990
1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 45139991
8-[(1-benzoylpiperidin-4-yl)amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 45139992
1-Methyl-8-{[3-(4-methylpiperazin-1-yl)benzyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 45142012
8-anilino-1-methyl-N-(2-phenylethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 56676833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid (CID 67975503) is 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid is CSc1ncc2ccc3c(C(N)=O)nn(CC4CCN(CCNC(=O)O)CC4)c3c2n1.
What is the InChIKey of 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid?
The InChIKey is FXABYUXFHKKJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S/c1-31-19-23-10-13-2-3-14-16(18(21)28)25-27(17(14)15(13)24-19)11-12-4-7-26(8-5-12)9-6-22-20(29)30/h2-3,10,12,22H,4-9,11H2,1H3,(H2,21,28)(H,29,30).
What are the key properties of 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid?
2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid has a molecular weight of 443.53 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid is sourced from PubChem (CID 67975503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).