(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone

C20H27ClN2O — CID 164633621

IUPAC(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone
SMILESO=C([C@H]1CCN(C2CCCCC2)C1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C20H27ClN2O/c21-18-7-6-15-8-11-23(14-17(15)12-18)20(24)16-9-10-22(13-16)19-4-2-1-3-5-19/h6-7,12,16,19H,1-5,8-11,13-14H2/t16-/m0/s1
InChIKeyFUDFSAVIUWLSAK-INIZCTEOSA-N
MW346.90 g/mol
LogP3.88
Rot. Bonds2

About (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone

(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone (PubChem CID 164633621) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone
PubChem CID164633621
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone
SMILESO=C([C@H]1CCN(C2CCCCC2)C1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C20H27ClN2O/c21-18-7-6-15-8-11-23(14-17(15)12-18)20(24)16-9-10-22(13-16)19-4-2-1-3-5-19/h6-7,12,16,19H,1-5,8-11,13-14H2/t16-/m0/s1
InChIKeyFUDFSAVIUWLSAK-INIZCTEOSA-N
XLogP3.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-Dichloro-phenyl)-1-(1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 14726012
2-(3,4-dichlorophenyl)-1-[(1R,3R)-3-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005472
2-(3,4-dichlorophenyl)-1-[(1R,4S)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005475
N-[(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851906
1-Cyclohexyl-4-(1-(phenyl(4-chlorophenyl)methyl)piperazine-4-carbonyl)pyrrolidin-2-one
CID 16077262
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2903763
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-phenethyl-pyrrolidine-2,5-dione
CID 3519428
[1-[(3,4-Dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 44528935
(3R,5S)-5-(3-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565153
(3R,5S)-5-(4-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565154
(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565209
[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 94062326

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone?
The IUPAC name of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone (CID 164633621) is (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone?
The canonical SMILES for (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone is O=C([C@H]1CCN(C2CCCCC2)C1)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone?
The InChIKey is FUDFSAVIUWLSAK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27ClN2O/c21-18-7-6-15-8-11-23(14-17(15)12-18)20(24)16-9-10-22(13-16)19-4-2-1-3-5-19/h6-7,12,16,19H,1-5,8-11,13-14H2/t16-/m0/s1.
What are the key properties of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone?
(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone has a molecular weight of 346.90 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1-cyclohexylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 164633621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).