N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

C20H27N5O — CID 118912031

IUPACN-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc3c(c2)CCN2CCNC[C@@H]32)n(C)n1
InChIInChI=1S/C20H27N5O/c1-13(2)17-11-18(24(3)23-17)20(26)22-15-4-5-16-14(10-15)6-8-25-9-7-21-12-19(16)25/h4-5,10-11,13,19,21H,6-9,12H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyXNHKPXQZKNEUBD-IBGZPJMESA-N
MW353.47 g/mol
LogP2.30
Rot. Bonds3

About N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 118912031) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID118912031
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc3c(c2)CCN2CCNC[C@@H]32)n(C)n1
InChIInChI=1S/C20H27N5O/c1-13(2)17-11-18(24(3)23-17)20(26)22-15-4-5-16-14(10-15)6-8-25-9-7-21-12-19(16)25/h4-5,10-11,13,19,21H,6-9,12H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyXNHKPXQZKNEUBD-IBGZPJMESA-N
XLogP2.30
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (CID 118912031) is N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is CC(C)c1cc(C(=O)Nc2ccc3c(c2)CCN2CCNC[C@@H]32)n(C)n1.
What is the InChIKey of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is XNHKPXQZKNEUBD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N5O/c1-13(2)17-11-18(24(3)23-17)20(26)22-15-4-5-16-14(10-15)6-8-25-9-7-21-12-19(16)25/h4-5,10-11,13,19,21H,6-9,12H2,1-3H3,(H,22,26)/t19-/m0/s1.
What are the key properties of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 118912031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).