1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid

C23H29N5O4 — CID 118093299

IUPAC1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid
SMILESCC1(C)CCCC(NC(=O)[C@@H]2[C@@H]3C[C@@H]3CN2C(=O)Cn2nc(C(=O)O)c3ccncc32)C1
InChIInChI=1S/C23H29N5O4/c1-23(2)6-3-4-14(9-23)25-21(30)20-16-8-13(16)11-27(20)18(29)12-28-17-10-24-7-5-15(17)19(26-28)22(31)32/h5,7,10,13-14,16,20H,3-4,6,8-9,11-12H2,1-2H3,(H,25,30)(H,31,32)/t13-,14?,16-,20+/m1/s1
InChIKeyOGIIMJRSLMPSJC-BDJAEKLVSA-N
MW439.52 g/mol
LogP2.06
Rot. Bonds5

About 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid

1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid (PubChem CID 118093299) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid
PubChem CID118093299
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid
SMILESCC1(C)CCCC(NC(=O)[C@@H]2[C@@H]3C[C@@H]3CN2C(=O)Cn2nc(C(=O)O)c3ccncc32)C1
InChIInChI=1S/C23H29N5O4/c1-23(2)6-3-4-14(9-23)25-21(30)20-16-8-13(16)11-27(20)18(29)12-28-17-10-24-7-5-15(17)19(26-28)22(31)32/h5,7,10,13-14,16,20H,3-4,6,8-9,11-12H2,1-2H3,(H,25,30)(H,31,32)/t13-,14?,16-,20+/m1/s1
InChIKeyOGIIMJRSLMPSJC-BDJAEKLVSA-N
XLogP2.06
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid (CID 118093299) is 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid is CC1(C)CCCC(NC(=O)[C@@H]2[C@@H]3C[C@@H]3CN2C(=O)Cn2nc(C(=O)O)c3ccncc32)C1.
What is the InChIKey of 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid?
The InChIKey is OGIIMJRSLMPSJC-BDJAEKLVSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-23(2)6-3-4-14(9-23)25-21(30)20-16-8-13(16)11-27(20)18(29)12-28-17-10-24-7-5-15(17)19(26-28)22(31)32/h5,7,10,13-14,16,20H,3-4,6,8-9,11-12H2,1-2H3,(H,25,30)(H,31,32)/t13-,14?,16-,20+/m1/s1.
What are the key properties of 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid?
1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,5S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 118093299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).