(3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid

C19H25NO3 — CID 136589388

IUPAC(3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C1C[C@@H]3CCC[C@]3(C(=O)O)C1)CC2
InChIInChI=1S/C19H25NO3/c1-23-17-5-4-13-6-8-20(12-14(13)9-17)16-10-15-3-2-7-19(15,11-16)18(21)22/h4-5,9,15-16H,2-3,6-8,10-12H2,1H3,(H,21,22)/t15-,16?,19-/m0/s1
InChIKeyCTKRWDZEKYMCES-QLYZIHHJSA-N
MW315.41 g/mol
LogP3.09
Rot. Bonds3

About (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid

(3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid (PubChem CID 136589388) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
PubChem CID136589388
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C1C[C@@H]3CCC[C@]3(C(=O)O)C1)CC2
InChIInChI=1S/C19H25NO3/c1-23-17-5-4-13-6-8-20(12-14(13)9-17)16-10-15-3-2-7-19(15,11-16)18(21)22/h4-5,9,15-16H,2-3,6-8,10-12H2,1H3,(H,21,22)/t15-,16?,19-/m0/s1
InChIKeyCTKRWDZEKYMCES-QLYZIHHJSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexan-1-ol
CID 3779112
2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
CID 154743411
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 119182591
3-amino-1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
CID 107320785
7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065
1-(4-cyclopentylpiperazin-1-yl)ethanone;7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 143540790
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504
2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
CID 23883076
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
2-piperidin-4-yl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 82582144
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid (CID 136589388) is (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid is COc1ccc2c(c1)CN(C1C[C@@H]3CCC[C@]3(C(=O)O)C1)CC2.
What is the InChIKey of (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
The InChIKey is CTKRWDZEKYMCES-QLYZIHHJSA-N. The full InChI is InChI=1S/C19H25NO3/c1-23-17-5-4-13-6-8-20(12-14(13)9-17)16-10-15-3-2-7-19(15,11-16)18(21)22/h4-5,9,15-16H,2-3,6-8,10-12H2,1H3,(H,21,22)/t15-,16?,19-/m0/s1.
What are the key properties of (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
(3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid is sourced from PubChem (CID 136589388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).