(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C20H30N2O2 — CID 11931788

IUPAC(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C20H30N2O2/c1-15(22-12-11-17-5-3-4-6-18(17)14-22)20(23)21-13-16-7-9-19(24-2)10-8-16/h7-10,15,17-18H,3-6,11-14H2,1-2H3,(H,21,23)/t15-,17+,18-/m1/s1
InChIKeyPLCMJDJGUNAEML-BPQIPLTHSA-N
MW330.47 g/mol
LogP3.21
Rot. Bonds5

About (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 11931788) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID11931788
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C20H30N2O2/c1-15(22-12-11-17-5-3-4-6-18(17)14-22)20(23)21-13-16-7-9-19(24-2)10-8-16/h7-10,15,17-18H,3-6,11-14H2,1-2H3,(H,21,23)/t15-,17+,18-/m1/s1
InChIKeyPLCMJDJGUNAEML-BPQIPLTHSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

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CID 95308982
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(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724716
N-[(4-methoxyphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 43089556
4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
CID 136550801
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
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(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 26709367
(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
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CID 175748311

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 11931788) is (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@@H](C)N2CC[C@@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is PLCMJDJGUNAEML-BPQIPLTHSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15(22-12-11-17-5-3-4-6-18(17)14-22)20(23)21-13-16-7-9-19(24-2)10-8-16/h7-10,15,17-18H,3-6,11-14H2,1-2H3,(H,21,23)/t15-,17+,18-/m1/s1.
What are the key properties of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 330.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 11931788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).