(8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone

C70H72N14O5S — CID 160686389

IUPAC(8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone
SMILESCN1N=C(C(=O)c2ccccc2)C2CCc3cnc(NC4CCCCC4)nc3C21.Cn1nc(C(=O)c2ccccc2)c2c1-c1nc(NC3CCCCC3)ncc1CC2.Cn1nc(C(=O)c2ccccc2)c2c1-c1nc(S(=O)(=O)Cc3ccccc3)ncc1CC2
InChIInChI=1S/C24H20N4O3S.C23H27N5O.C23H25N5O/c1-28-22-19(21(27-28)23(29)17-10-6-3-7-11-17)13-12-18-14-25-24(26-20(18)22)32(30,31)15-16-8-4-2-5-9-16;2*1-28-21-18(20(27-28)22(29)15-8-4-2-5-9-15)13-12-16-14-24-23(26-19(16)21)25-17-10-6-3-7-11-17/h2-11,14H,12-13,15H2,1H3;2,4-5,8-9,14,17-18,21H,3,6-7,10-13H2,1H3,(H,24,25,26);2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3,(H,24,25,26)
InChIKeyROUWQKXITGNYCV-UHFFFAOYSA-N
MW1221.51 g/mol
LogP11.14
Rot. Bonds13

About (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone

(8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone (PubChem CID 160686389) has the molecular formula C70H72N14O5S and a molecular weight of 1221.51 g/mol. Its IUPAC name is (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name(8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone
PubChem CID160686389
Molecular FormulaC70H72N14O5S
Molecular Weight1221.51 g/mol
Exact Mass1220.55
IUPAC Name(8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone
SMILESCN1N=C(C(=O)c2ccccc2)C2CCc3cnc(NC4CCCCC4)nc3C21.Cn1nc(C(=O)c2ccccc2)c2c1-c1nc(NC3CCCCC3)ncc1CC2.Cn1nc(C(=O)c2ccccc2)c2c1-c1nc(S(=O)(=O)Cc3ccccc3)ncc1CC2
InChIInChI=1S/C24H20N4O3S.C23H27N5O.C23H25N5O/c1-28-22-19(21(27-28)23(29)17-10-6-3-7-11-17)13-12-18-14-25-24(26-20(18)22)32(30,31)15-16-8-4-2-5-9-16;2*1-28-21-18(20(27-28)22(29)15-8-4-2-5-9-15)13-12-16-14-24-23(26-19(16)21)25-17-10-6-3-7-11-17/h2-11,14H,12-13,15H2,1H3;2,4-5,8-9,14,17-18,21H,3,6-7,10-13H2,1H3,(H,24,25,26);2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3,(H,24,25,26)
InChIKeyROUWQKXITGNYCV-UHFFFAOYSA-N
XLogP11.14
TPSA237.99 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.51
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone with MolForge

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Related Compounds

[1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone
CID 160558121
8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 45141161
N-(2,6-diethylphenyl)-1-methyl-8-(piperidin-4-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride
CID 44555920
8-(cyclopentylamino)-1-(2-hydroxyethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 45139613
1-methyl-8-[[1-(1-methylsulfonylpiperidine-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 46233286
N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 67076080
N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride
CID 44556020
1-methyl-8-(pyridin-3-ylmethylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 45142015
N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 67075657
2-(cyclopentylamino)-9-(2,2,2-trifluoroethyl)-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
CID 52943453
2-[(1-benzoylpiperidin-4-yl)amino]-N,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
CID 52945349
ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68939279

Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?
The IUPAC name of (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone (CID 160686389) is (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone.
What is the SMILES notation for (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?
The canonical SMILES for (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone is CN1N=C(C(=O)c2ccccc2)C2CCc3cnc(NC4CCCCC4)nc3C21.Cn1nc(C(=O)c2ccccc2)c2c1-c1nc(NC3CCCCC3)ncc1CC2.Cn1nc(C(=O)c2ccccc2)c2c1-c1nc(S(=O)(=O)Cc3ccccc3)ncc1CC2.
What is the InChIKey of (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?
The InChIKey is ROUWQKXITGNYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S.C23H27N5O.C23H25N5O/c1-28-22-19(21(27-28)23(29)17-10-6-3-7-11-17)13-12-18-14-25-24(26-20(18)22)32(30,31)15-16-8-4-2-5-9-16;2*1-28-21-18(20(27-28)22(29)15-8-4-2-5-9-15)13-12-16-14-24-23(26-19(16)21)25-17-10-6-3-7-11-17/h2-11,14H,12-13,15H2,1H3;2,4-5,8-9,14,17-18,21H,3,6-7,10-13H2,1H3,(H,24,25,26);2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3,(H,24,25,26).
What are the key properties of (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?
(8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone has a molecular weight of 1221.51 g/mol, XLogP of 11.14, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzylsulfonyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl)-phenylmethanone;[8-(cyclohexylamino)-1-methyl-3a,4,5,9b-tetrahydropyrazolo[4,3-h]quinazolin-3-yl]-phenylmethanone;[8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone is sourced from PubChem (CID 160686389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).