1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C23H32N8O4S — CID 46233286

IUPAC1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)ncc1CC2
InChIInChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
InChIKeyNRGPURJFHVVJFI-UHFFFAOYSA-N
MW516.63 g/mol
LogP0.15
Rot. Bonds5

About 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 46233286) has the molecular formula C23H32N8O4S and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID46233286
Molecular FormulaC23H32N8O4S
Molecular Weight516.63 g/mol
Exact Mass516.23
IUPAC Name1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)ncc1CC2
InChIInChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
InChIKeyNRGPURJFHVVJFI-UHFFFAOYSA-N
XLogP0.15
TPSA156.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 46233286) is 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)ncc1CC2.
What is the InChIKey of 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is NRGPURJFHVVJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27).
What are the key properties of 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 46233286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).