(1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C18H24N2O2S — CID 170011776

IUPAC(1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCSc1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C18H24N2O2S/c1-23-13-9-12-4-8-20(17(21)18(22)5-6-18)11-15(12)14(10-13)16-3-2-7-19-16/h9-10,16,19,22H,2-8,11H2,1H3/t16-/m0/s1
InChIKeyBMUZEWPGYMOIBZ-INIZCTEOSA-N
MW332.47 g/mol
LogP2.24
Rot. Bonds3

About (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170011776) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170011776
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCSc1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C18H24N2O2S/c1-23-13-9-12-4-8-20(17(21)18(22)5-6-18)11-15(12)14(10-13)16-3-2-7-19-16/h9-10,16,19,22H,2-8,11H2,1H3/t16-/m0/s1
InChIKeyBMUZEWPGYMOIBZ-INIZCTEOSA-N
XLogP2.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone 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 (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170011776) is (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CSc1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)C1(O)CC1)CC2.
What is the InChIKey of (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is BMUZEWPGYMOIBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-23-13-9-12-4-8-20(17(21)18(22)5-6-18)11-15(12)14(10-13)16-3-2-7-19-16/h9-10,16,19,22H,2-8,11H2,1H3/t16-/m0/s1.
What are the key properties of (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 332.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170011776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).