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

C29H36N8O4S — CID 46233289

IUPAC8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)nc1-2
InChIInChI=1S/C29H36N8O4S/c1-30-27(38)25-23-9-8-20-18-31-29(33-24(20)26(23)35(2)34-25)32-21-12-14-36(15-13-21)28(39)19-10-16-37(17-11-19)42(40,41)22-6-4-3-5-7-22/h3-7,18-19,21H,8-17H2,1-2H3,(H,30,38)(H,31,32,33)
InChIKeyDLFAVSIXCMXECW-UHFFFAOYSA-N
MW592.73 g/mol
LogP1.84
Rot. Bonds6

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

8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 46233289) has the molecular formula C29H36N8O4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID46233289
Molecular FormulaC29H36N8O4S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC Name8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)nc1-2
InChIInChI=1S/C29H36N8O4S/c1-30-27(38)25-23-9-8-20-18-31-29(33-24(20)26(23)35(2)34-25)32-21-12-14-36(15-13-21)28(39)19-10-16-37(17-11-19)42(40,41)22-6-4-3-5-7-22/h3-7,18-19,21H,8-17H2,1-2H3,(H,30,38)(H,31,32,33)
InChIKeyDLFAVSIXCMXECW-UHFFFAOYSA-N
XLogP1.84
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 51.84
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]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 46233289) is 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-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]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)nc1-2.
What is the InChIKey of 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is DLFAVSIXCMXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4S/c1-30-27(38)25-23-9-8-20-18-31-29(33-24(20)26(23)35(2)34-25)32-21-12-14-36(15-13-21)28(39)19-10-16-37(17-11-19)42(40,41)22-6-4-3-5-7-22/h3-7,18-19,21H,8-17H2,1-2H3,(H,30,38)(H,31,32,33).
What are the key properties of 8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-[[1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidin-4-yl]amino]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 592.73 g/mol, XLogP of 1.84, 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]-N,1-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 46233289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).