(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid

C18H18N8O3 — CID 121351651

IUPAC(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C18H18N8O3/c1-9-4-5-11-13(20-9)23-24-14(11)22-18(29)26-10-3-2-6-25(8-10)12-7-19-15(17(27)28)21-16(12)26/h4-5,7,10H,2-3,6,8H2,1H3,(H,27,28)(H2,20,22,23,24,29)/t10-/m0/s1
InChIKeyDOJJKMAXFNZJBF-JTQLQIEISA-N
MW394.40 g/mol
LogP1.78
Rot. Bonds2

About (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid

(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid (PubChem CID 121351651) has the molecular formula C18H18N8O3 and a molecular weight of 394.40 g/mol. Its IUPAC name is (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid
PubChem CID121351651
Molecular FormulaC18H18N8O3
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Name(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C18H18N8O3/c1-9-4-5-11-13(20-9)23-24-14(11)22-18(29)26-10-3-2-6-25(8-10)12-7-19-15(17(27)28)21-16(12)26/h4-5,7,10H,2-3,6,8H2,1H3,(H,27,28)(H2,20,22,23,24,29)/t10-/m0/s1
InChIKeyDOJJKMAXFNZJBF-JTQLQIEISA-N
XLogP1.78
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid with MolForge

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Related Compounds

methyl 8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
CID 121359315
(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
CID 121359419
methyl 8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121357822
(9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 159142883
(9S)-5-(6-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969300
methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
CID 161400081
(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 161429050
(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158229199
(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352681
methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
CID 121351881
(9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969340
(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 153196751

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid (CID 121351651) is (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid is Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid?
The InChIKey is DOJJKMAXFNZJBF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N8O3/c1-9-4-5-11-13(20-9)23-24-14(11)22-18(29)26-10-3-2-6-25(8-10)12-7-19-15(17(27)28)21-16(12)26/h4-5,7,10H,2-3,6,8H2,1H3,(H,27,28)(H2,20,22,23,24,29)/t10-/m0/s1.
What are the key properties of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid?
(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid has a molecular weight of 394.40 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid is sourced from PubChem (CID 121351651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).