(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one

C26H24ClN5O2 — CID 176628796

IUPAC(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
SMILESCc1cc2c3c(ccn3C[C@H](N3CCc4c(nn(Cc5ccccc5)c4Cl)C3=O)C(=O)N2C)c1
InChIInChI=1S/C26H24ClN5O2/c1-16-12-18-8-10-30-15-21(25(33)29(2)20(13-16)23(18)30)31-11-9-19-22(26(31)34)28-32(24(19)27)14-17-6-4-3-5-7-17/h3-8,10,12-13,21H,9,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyYFKRKMHTMIVYDY-NRFANRHFSA-N
MW473.96 g/mol
LogP3.89
Rot. Bonds3

About (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one

(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one (PubChem CID 176628796) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one.

Molecular Properties

Compound Name(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
PubChem CID176628796
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
SMILESCc1cc2c3c(ccn3C[C@H](N3CCc4c(nn(Cc5ccccc5)c4Cl)C3=O)C(=O)N2C)c1
InChIInChI=1S/C26H24ClN5O2/c1-16-12-18-8-10-30-15-21(25(33)29(2)20(13-16)23(18)30)31-11-9-19-22(26(31)34)28-32(24(19)27)14-17-6-4-3-5-7-17/h3-8,10,12-13,21H,9,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyYFKRKMHTMIVYDY-NRFANRHFSA-N
XLogP3.89
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one with MolForge

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Related Compounds

7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
CID 135309051
(7S)-7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-7,8-dihydro-[1,3]thiazolo[4,5-h][1,5]benzoxazepin-6-one
CID 166124363
(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione
CID 157046173
(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-9-methyl-3-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
CID 176629021
(3S)-3-(2-benzyl-3-chloro-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309128
(3S)-3-(2-benzyl-3-bromo-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309104
6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one
CID 135369678
(2R,3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 159159650
(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
CID 176628874
(3S)-3-[2-benzyl-3-(hydroxymethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308916
(3S)-3-(3-acetyl-2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140938981
(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140939012

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
The IUPAC name of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one (CID 176628796) is (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one.
What is the SMILES notation for (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
The canonical SMILES for (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one is Cc1cc2c3c(ccn3C[C@H](N3CCc4c(nn(Cc5ccccc5)c4Cl)C3=O)C(=O)N2C)c1.
What is the InChIKey of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
The InChIKey is YFKRKMHTMIVYDY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-16-12-18-8-10-30-15-21(25(33)29(2)20(13-16)23(18)30)31-11-9-19-22(26(31)34)28-32(24(19)27)14-17-6-4-3-5-7-17/h3-8,10,12-13,21H,9,11,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one has a molecular weight of 473.96 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one is sourced from PubChem (CID 176628796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).