(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

C23H33ClN2O2 — CID 142826903

IUPAC(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@@]1(C(=O)N2CCc3ccc(Cl)cc3C2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C23H33ClN2O2/c1-16(2)23(9-5-21(14-23)25-20-7-11-28-12-8-20)22(27)26-10-6-17-3-4-19(24)13-18(17)15-26/h3-4,13,16,20-21,25H,5-12,14-15H2,1-2H3/t21?,23-/m1/s1
InChIKeyRSRONQIOLLYKIU-JFGZAKSSSA-N
MW404.98 g/mol
LogP4.19
Rot. Bonds4

About (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 142826903) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
PubChem CID142826903
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@@]1(C(=O)N2CCc3ccc(Cl)cc3C2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C23H33ClN2O2/c1-16(2)23(9-5-21(14-23)25-20-7-11-28-12-8-20)22(27)26-10-6-17-3-4-19(24)13-18(17)15-26/h3-4,13,16,20-21,25H,5-12,14-15H2,1-2H3/t21?,23-/m1/s1
InChIKeyRSRONQIOLLYKIU-JFGZAKSSSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142976732
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 10253496
ethane;[1-methyl-3-(oxan-4-ylamino)cyclopentyl]-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 142826793
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[3-(2,2,2-trifluoroethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142976864
[7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 71069503
[5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 58784520
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
(7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone
CID 89246469
[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone
CID 10252635
[(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate
CID 157224316

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (CID 142826903) is (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is CC(C)[C@@]1(C(=O)N2CCc3ccc(Cl)cc3C2)CCC(NC2CCOCC2)C1.
What is the InChIKey of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is RSRONQIOLLYKIU-JFGZAKSSSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c1-16(2)23(9-5-21(14-23)25-20-7-11-28-12-8-20)22(27)26-10-6-17-3-4-19(24)13-18(17)15-26/h3-4,13,16,20-21,25H,5-12,14-15H2,1-2H3/t21?,23-/m1/s1.
What are the key properties of (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 404.98 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 142826903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).