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

C26H44N2O2S — CID 142826793

IUPACethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC.CC.CSc1ccc2c(c1)CN(C(=O)C1(C)CCC(NC3CCOCC3)C1)CC2
InChIInChI=1S/C22H32N2O2S.2C2H6/c1-22(9-5-19(14-22)23-18-7-11-26-12-8-18)21(25)24-10-6-16-3-4-20(27-2)13-17(16)15-24;2*1-2/h3-4,13,18-19,23H,5-12,14-15H2,1-2H3;2*1-2H3
InChIKeyGTCVVTAYELZDBR-UHFFFAOYSA-N
MW448.72 g/mol
LogP5.67
Rot. Bonds4

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

ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 142826793) has the molecular formula C26H44N2O2S and a molecular weight of 448.72 g/mol. Its IUPAC name is ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Nameethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID142826793
Molecular FormulaC26H44N2O2S
Molecular Weight448.72 g/mol
Exact Mass448.31
IUPAC Nameethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC.CC.CSc1ccc2c(c1)CN(C(=O)C1(C)CCC(NC3CCOCC3)C1)CC2
InChIInChI=1S/C22H32N2O2S.2C2H6/c1-22(9-5-19(14-22)23-18-7-11-26-12-8-18)21(25)24-10-6-16-3-4-20(27-2)13-17(16)15-24;2*1-2/h3-4,13,18-19,23H,5-12,14-15H2,1-2H3;2*1-2H3
InChIKeyGTCVVTAYELZDBR-UHFFFAOYSA-N
XLogP5.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 142826793) is ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC.CC.CSc1ccc2c(c1)CN(C(=O)C1(C)CCC(NC3CCOCC3)C1)CC2.
What is the InChIKey of ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is GTCVVTAYELZDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S.2C2H6/c1-22(9-5-19(14-22)23-18-7-11-26-12-8-18)21(25)24-10-6-16-3-4-20(27-2)13-17(16)15-24;2*1-2/h3-4,13,18-19,23H,5-12,14-15H2,1-2H3;2*1-2H3.
What are the key properties of ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 448.72 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 142826793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).