(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

C30H25ClN6O2 — CID 176629021

IUPAC(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
SMILESCN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)Cc2cn(-c3cccnc3)c3cccc1c23
InChIInChI=1S/C30H25ClN6O2/c1-34-23-10-5-11-24-26(23)20(18-36(24)21-9-6-13-32-16-21)15-25(29(34)38)35-14-12-22-27(30(35)39)33-37(28(22)31)17-19-7-3-2-4-8-19/h2-11,13,16,18,25H,12,14-15,17H2,1H3/t25-/m0/s1
InChIKeyUQRLROZUJQEFCN-VWLOTQADSA-N
MW537.02 g/mol
LogP4.51
Rot. Bonds4

About (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

(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 (PubChem CID 176629021) has the molecular formula C30H25ClN6O2 and a molecular weight of 537.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176629021
Molecular FormulaC30H25ClN6O2
Molecular Weight537.02 g/mol
Exact Mass536.17
IUPAC Name(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
SMILESCN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)Cc2cn(-c3cccnc3)c3cccc1c23
InChIInChI=1S/C30H25ClN6O2/c1-34-23-10-5-11-24-26(23)20(18-36(24)21-9-6-13-32-16-21)15-25(29(34)38)35-14-12-22-27(30(35)39)33-37(28(22)31)17-19-7-3-2-4-8-19/h2-11,13,16,18,25H,12,14-15,17H2,1H3/t25-/m0/s1
InChIKeyUQRLROZUJQEFCN-VWLOTQADSA-N
XLogP4.51
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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)-9-methyl-3-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(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)-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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)Cc2cn(-c3cccnc3)c3cccc1c23.
What is the InChIKey of (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?
The InChIKey is UQRLROZUJQEFCN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25ClN6O2/c1-34-23-10-5-11-24-26(23)20(18-36(24)21-9-6-13-32-16-21)15-25(29(34)38)35-14-12-22-27(30(35)39)33-37(28(22)31)17-19-7-3-2-4-8-19/h2-11,13,16,18,25H,12,14-15,17H2,1H3/t25-/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)-9-methyl-3-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?
(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 has a molecular weight of 537.02 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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)-9-methyl-3-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one is sourced from PubChem (CID 176629021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).