3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

C20H27ClN4O — CID 29256694

IUPAC3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H27ClN4O/c1-23(2)20(26)19-17(25-12-16(21)7-8-18(25)22-19)13-24-10-9-14-5-3-4-6-15(14)11-24/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyMEBXHRSJNOFXDZ-GJZGRUSLSA-N
MW374.92 g/mol
LogP3.70
Rot. Bonds3

About 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 29256694) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID29256694
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H27ClN4O/c1-23(2)20(26)19-17(25-12-16(21)7-8-18(25)22-19)13-24-10-9-14-5-3-4-6-15(14)11-24/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyMEBXHRSJNOFXDZ-GJZGRUSLSA-N
XLogP3.70
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide (CID 29256694) is 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide is CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is MEBXHRSJNOFXDZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-23(2)20(26)19-17(25-12-16(21)7-8-18(25)22-19)13-24-10-9-14-5-3-4-6-15(14)11-24/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 374.92 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 29256694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).