3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide

C22H32N2O — CID 146226382

IUPAC3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1[C@@]12CCCC[C@H]1[C@@H](C)N(CC1CC1)CC2
InChIInChI=1S/C22H32N2O/c1-15-6-9-18(21(23)25)13-20(15)22-10-4-3-5-19(22)16(2)24(12-11-22)14-17-7-8-17/h6,9,13,16-17,19H,3-5,7-8,10-12,14H2,1-2H3,(H2,23,25)/t16-,19+,22-/m1/s1
InChIKeyCGLJJFQBQZTRAU-GTCCEBARSA-N
MW340.51 g/mol
LogP4.03
Rot. Bonds4

About 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide

3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide (PubChem CID 146226382) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
PubChem CID146226382
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1[C@@]12CCCC[C@H]1[C@@H](C)N(CC1CC1)CC2
InChIInChI=1S/C22H32N2O/c1-15-6-9-18(21(23)25)13-20(15)22-10-4-3-5-19(22)16(2)24(12-11-22)14-17-7-8-17/h6,9,13,16-17,19H,3-5,7-8,10-12,14H2,1-2H3,(H2,23,25)/t16-,19+,22-/m1/s1
InChIKeyCGLJJFQBQZTRAU-GTCCEBARSA-N
XLogP4.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide 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 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide?
The IUPAC name of 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide (CID 146226382) is 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide?
The canonical SMILES for 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1[C@@]12CCCC[C@H]1[C@@H](C)N(CC1CC1)CC2.
What is the InChIKey of 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide?
The InChIKey is CGLJJFQBQZTRAU-GTCCEBARSA-N. The full InChI is InChI=1S/C22H32N2O/c1-15-6-9-18(21(23)25)13-20(15)22-10-4-3-5-19(22)16(2)24(12-11-22)14-17-7-8-17/h6,9,13,16-17,19H,3-5,7-8,10-12,14H2,1-2H3,(H2,23,25)/t16-,19+,22-/m1/s1.
What are the key properties of 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide?
3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide has a molecular weight of 340.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide is sourced from PubChem (CID 146226382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).