[1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H31F3N2O2 — CID 142977044

IUPAC[1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2c#cc(C(F)(F)F)cc2C1)C1(CC2CC2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C25H31F3N2O2/c26-25(27,28)20-4-3-18-6-10-30(16-19(18)13-20)23(31)24(14-17-1-2-17)9-5-22(15-24)29-21-7-11-32-12-8-21/h13,17,21-22,29H,1-2,5-12,14-16H2
InChIKeyAUAWTIGSVMEKBC-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.30
Rot. Bonds5

About [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142977044) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID142977044
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name[1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2c#cc(C(F)(F)F)cc2C1)C1(CC2CC2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C25H31F3N2O2/c26-25(27,28)20-4-3-18-6-10-30(16-19(18)13-20)23(31)24(14-17-1-2-17)9-5-22(15-24)29-21-7-11-32-12-8-21/h13,17,21-22,29H,1-2,5-12,14-16H2
InChIKeyAUAWTIGSVMEKBC-UHFFFAOYSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-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-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142977044) is [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(N1CCc2c#cc(C(F)(F)F)cc2C1)C1(CC2CC2)CCC(NC2CCOCC2)C1.
What is the InChIKey of [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is AUAWTIGSVMEKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c26-25(27,28)20-4-3-18-6-10-30(16-19(18)13-20)23(31)24(14-17-1-2-17)9-5-22(15-24)29-21-7-11-32-12-8-21/h13,17,21-22,29H,1-2,5-12,14-16H2.
What are the key properties of [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 448.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142977044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).