(1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H33N5O3 — CID 131704351

IUPAC(1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H](C(=O)NCC3CCCC(C)(C)C3)C[C@H]3C[C@H]32)c2cnccc12
InChIInChI=1S/C25H33N5O3/c1-15(31)23-18-6-8-26-13-21(18)29(28-23)14-22(32)30-19-9-17(19)10-20(30)24(33)27-12-16-5-4-7-25(2,3)11-16/h6,8,13,16-17,19-20H,4-5,7,9-12,14H2,1-3H3,(H,27,33)/t16?,17-,19-,20-/m1/s1
InChIKeyABVHEUJKFUYHAG-TWZMTFLISA-N
MW451.57 g/mol
LogP2.96
Rot. Bonds6

About (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 131704351) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID131704351
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H](C(=O)NCC3CCCC(C)(C)C3)C[C@H]3C[C@H]32)c2cnccc12
InChIInChI=1S/C25H33N5O3/c1-15(31)23-18-6-8-26-13-21(18)29(28-23)14-22(32)30-19-9-17(19)10-20(30)24(33)27-12-16-5-4-7-25(2,3)11-16/h6,8,13,16-17,19-20H,4-5,7,9-12,14H2,1-3H3,(H,27,33)/t16?,17-,19-,20-/m1/s1
InChIKeyABVHEUJKFUYHAG-TWZMTFLISA-N
XLogP2.96
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 131704351) is (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)NCC3CCCC(C)(C)C3)C[C@H]3C[C@H]32)c2cnccc12.
What is the InChIKey of (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ABVHEUJKFUYHAG-TWZMTFLISA-N. The full InChI is InChI=1S/C25H33N5O3/c1-15(31)23-18-6-8-26-13-21(18)29(28-23)14-22(32)30-19-9-17(19)10-20(30)24(33)27-12-16-5-4-7-25(2,3)11-16/h6,8,13,16-17,19-20H,4-5,7,9-12,14H2,1-3H3,(H,27,33)/t16?,17-,19-,20-/m1/s1.
What are the key properties of (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(3,3-dimethylcyclohexyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 131704351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).