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

C28H34N8O4S — CID 46233288

IUPAC8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)ncc1CC2
InChIInChI=1S/C28H34N8O4S/c1-34-25-22(24(33-34)26(29)37)8-7-19-17-30-28(32-23(19)25)31-20-11-13-35(14-12-20)27(38)18-9-15-36(16-10-18)41(39,40)21-5-3-2-4-6-21/h2-6,17-18,20H,7-16H2,1H3,(H2,29,37)(H,30,31,32)
InChIKeyKMVQBPWEFOSEIR-UHFFFAOYSA-N
MW578.70 g/mol
LogP1.58
Rot. Bonds6

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

8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 46233288) has the molecular formula C28H34N8O4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID46233288
Molecular FormulaC28H34N8O4S
Molecular Weight578.70 g/mol
Exact Mass578.24
IUPAC Name8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)ncc1CC2
InChIInChI=1S/C28H34N8O4S/c1-34-25-22(24(33-34)26(29)37)8-7-19-17-30-28(32-23(19)25)31-20-11-13-35(14-12-20)27(38)18-9-15-36(16-10-18)41(39,40)21-5-3-2-4-6-21/h2-6,17-18,20H,7-16H2,1H3,(H2,29,37)(H,30,31,32)
InChIKeyKMVQBPWEFOSEIR-UHFFFAOYSA-N
XLogP1.58
TPSA156.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 46233288) is 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)ncc1CC2.
What is the InChIKey of 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is KMVQBPWEFOSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4S/c1-34-25-22(24(33-34)26(29)37)8-7-19-17-30-28(32-23(19)25)31-20-11-13-35(14-12-20)27(38)18-9-15-36(16-10-18)41(39,40)21-5-3-2-4-6-21/h2-6,17-18,20H,7-16H2,1H3,(H2,29,37)(H,30,31,32).
What are the key properties of 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 46233288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).