cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H23ClN2O3 — CID 122066835

IUPACcis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C18H23ClN2O3/c1-18(2)14(15(18)17(23)24)16(22)20-7-9-21-8-6-12-11(10-21)4-3-5-13(12)19/h3-5,14-15H,6-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyYBQHSELJUPXJFP-CABCVRRESA-N
MW350.85 g/mol
LogP2.17
Rot. Bonds5

About cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066835) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066835
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Namecis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C18H23ClN2O3/c1-18(2)14(15(18)17(23)24)16(22)20-7-9-21-8-6-12-11(10-21)4-3-5-13(12)19/h3-5,14-15H,6-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyYBQHSELJUPXJFP-CABCVRRESA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-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

2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106305204
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylethanamine
CID 110456896
2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137159160
cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065417
trans-(1S,3S)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859644
cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859643
5-chloro-2-methyl-3,4-dihydro-1H-isoquinoline;N-methyl-2,3-dihydro-1H-indene-2-carboxamide
CID 178168900
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119850090
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126427797
3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 146134927
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066835) is cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCN1CCc2c(Cl)cccc2C1.
What is the InChIKey of cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YBQHSELJUPXJFP-CABCVRRESA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-18(2)14(15(18)17(23)24)16(22)20-7-9-21-8-6-12-11(10-21)4-3-5-13(12)19/h3-5,14-15H,6-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 350.85 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).