(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane

C24H38N2O2S — CID 142827089

IUPAC(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
SMILESCCC.CSc1ccc2c(c1)CN(C(=O)C1CCC(NC3CCOCC3)C1)CC2
InChIInChI=1S/C21H30N2O2S.C3H8/c1-26-20-5-3-15-6-9-23(14-17(15)13-20)21(24)16-2-4-19(12-16)22-18-7-10-25-11-8-18;1-3-2/h3,5,13,16,18-19,22H,2,4,6-12,14H2,1H3;3H2,1-2H3
InChIKeyYNAMLIZCSSLAIW-UHFFFAOYSA-N
MW418.65 g/mol
LogP4.65
Rot. Bonds4

About (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane

(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane (PubChem CID 142827089) has the molecular formula C24H38N2O2S and a molecular weight of 418.65 g/mol. Its IUPAC name is (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane.

Molecular Properties

Compound Name(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
PubChem CID142827089
Molecular FormulaC24H38N2O2S
Molecular Weight418.65 g/mol
Exact Mass418.27
IUPAC Name(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
SMILESCCC.CSc1ccc2c(c1)CN(C(=O)C1CCC(NC3CCOCC3)C1)CC2
InChIInChI=1S/C21H30N2O2S.C3H8/c1-26-20-5-3-15-6-9-23(14-17(15)13-20)21(24)16-2-4-19(12-16)22-18-7-10-25-11-8-18;1-3-2/h3,5,13,16,18-19,22H,2,4,6-12,14H2,1H3;3H2,1-2H3
InChIKeyYNAMLIZCSSLAIW-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane with MolForge

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Related Compounds

2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826940
ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 142826793
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142826952
[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142826926
[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142827013
[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 142976977

Frequently Asked Questions

What is the IUPAC name of (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?
The IUPAC name of (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane (CID 142827089) is (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane.
What is the SMILES notation for (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?
The canonical SMILES for (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane is CCC.CSc1ccc2c(c1)CN(C(=O)C1CCC(NC3CCOCC3)C1)CC2.
What is the InChIKey of (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?
The InChIKey is YNAMLIZCSSLAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S.C3H8/c1-26-20-5-3-15-6-9-23(14-17(15)13-20)21(24)16-2-4-19(12-16)22-18-7-10-25-11-8-18;1-3-2/h3,5,13,16,18-19,22H,2,4,6-12,14H2,1H3;3H2,1-2H3.
What are the key properties of (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?
(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane has a molecular weight of 418.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane is sourced from PubChem (CID 142827089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).