1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone

C19H30N4O — CID 95154601

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(c2cn[nH]c2)CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H30N4O/c24-19(23-10-7-15-3-1-2-4-17(15)13-23)14-22-8-5-16(6-9-22)18-11-20-21-12-18/h11-12,15-17H,1-10,13-14H2,(H,20,21)/t15-,17+/m0/s1
InChIKeyOFIRFRMLRPGYEI-DOTOQJQBSA-N
MW330.48 g/mol
LogP2.63
Rot. Bonds3

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 95154601) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
PubChem CID95154601
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(c2cn[nH]c2)CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H30N4O/c24-19(23-10-7-15-3-1-2-4-17(15)13-23)14-22-8-5-16(6-9-22)18-11-20-21-12-18/h11-12,15-17H,1-10,13-14H2,(H,20,21)/t15-,17+/m0/s1
InChIKeyOFIRFRMLRPGYEI-DOTOQJQBSA-N
XLogP2.63
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone (CID 95154601) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone is O=C(CN1CCC(c2cn[nH]c2)CC1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is OFIRFRMLRPGYEI-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H30N4O/c24-19(23-10-7-15-3-1-2-4-17(15)13-23)14-22-8-5-16(6-9-22)18-11-20-21-12-18/h11-12,15-17H,1-10,13-14H2,(H,20,21)/t15-,17+/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 330.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95154601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).