1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone

C31H47N3O3 — CID 146363066

IUPAC1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone
SMILESCCC[C@](O)(COCC)C[C@]1(C)CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cc5ncccc5n4)CC[C@@H]23)C1
InChIInChI=1S/C31H47N3O3/c1-5-13-31(36,21-37-6-2)20-29(3)14-12-23-22(17-29)11-15-30(4)24(23)9-10-25(30)28(35)19-34-18-27-26(33-34)8-7-16-32-27/h7-8,16,18,22-25,36H,5-6,9-15,17,19-21H2,1-4H3/t22-,23-,24+,25-,29-,30+,31-/m1/s1
InChIKeyZCWJZZWQQPPJQB-LQWMJKNBSA-N
MW509.74 g/mol
LogP6.21
Rot. Bonds10

About 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone

1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone (PubChem CID 146363066) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone
PubChem CID146363066
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone
SMILESCCC[C@](O)(COCC)C[C@]1(C)CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cc5ncccc5n4)CC[C@@H]23)C1
InChIInChI=1S/C31H47N3O3/c1-5-13-31(36,21-37-6-2)20-29(3)14-12-23-22(17-29)11-15-30(4)24(23)9-10-25(30)28(35)19-34-18-27-26(33-34)8-7-16-32-27/h7-8,16,18,22-25,36H,5-6,9-15,17,19-21H2,1-4H3/t22-,23-,24+,25-,29-,30+,31-/m1/s1
InChIKeyZCWJZZWQQPPJQB-LQWMJKNBSA-N
XLogP6.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone?
The IUPAC name of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone (CID 146363066) is 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone?
The canonical SMILES for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone is CCC[C@](O)(COCC)C[C@]1(C)CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cc5ncccc5n4)CC[C@@H]23)C1.
What is the InChIKey of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone?
The InChIKey is ZCWJZZWQQPPJQB-LQWMJKNBSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-5-13-31(36,21-37-6-2)20-29(3)14-12-23-22(17-29)11-15-30(4)24(23)9-10-25(30)28(35)19-34-18-27-26(33-34)8-7-16-32-27/h7-8,16,18,22-25,36H,5-6,9-15,17,19-21H2,1-4H3/t22-,23-,24+,25-,29-,30+,31-/m1/s1.
What are the key properties of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone?
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone has a molecular weight of 509.74 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a,7-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone is sourced from PubChem (CID 146363066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).