2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide

C19H31N4O+ — CID 11931815

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C19H30N4O/c24-19(14-22-12-10-15-5-1-2-6-16(15)13-22)21-18-9-11-20-23(18)17-7-3-4-8-17/h9,11,15-17H,1-8,10,12-14H2,(H,21,24)/p+1/t15-,16-/m1/s1
InChIKeyDGRDVYSNVYKKDK-HZPDHXFCSA-O
MW331.48 g/mol
LogP2.03
Rot. Bonds4

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide (PubChem CID 11931815) has the molecular formula C19H31N4O+ and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
PubChem CID11931815
Molecular FormulaC19H31N4O+
Molecular Weight331.48 g/mol
Exact Mass331.25
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C19H30N4O/c24-19(14-22-12-10-15-5-1-2-6-16(15)13-22)21-18-9-11-20-23(18)17-7-3-4-8-17/h9,11,15-17H,1-8,10,12-14H2,(H,21,24)/p+1/t15-,16-/m1/s1
InChIKeyDGRDVYSNVYKKDK-HZPDHXFCSA-O
XLogP2.03
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide with MolForge

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Related Compounds

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CID 51145839
ethyl N-(2-cyclopentylpyrazol-3-yl)carbamate
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2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,5-difluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide (CID 11931815) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide is O=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)Nc1ccnn1C1CCCC1.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
The InChIKey is DGRDVYSNVYKKDK-HZPDHXFCSA-O. The full InChI is InChI=1S/C19H30N4O/c24-19(14-22-12-10-15-5-1-2-6-16(15)13-22)21-18-9-11-20-23(18)17-7-3-4-8-17/h9,11,15-17H,1-8,10,12-14H2,(H,21,24)/p+1/t15-,16-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide has a molecular weight of 331.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide is sourced from PubChem (CID 11931815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).