2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one

C26H25NO3 — CID 162397635

IUPAC2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](C1=CCCC1=O)N(c1ccc3ccccc3c1)CC2
InChIInChI=1S/C26H25NO3/c1-29-24-15-19-12-13-27(20-11-10-17-6-3-4-7-18(17)14-20)26(21-8-5-9-23(21)28)22(19)16-25(24)30-2/h3-4,6-8,10-11,14-16,26H,5,9,12-13H2,1-2H3/t26-/m1/s1
InChIKeyKQXUTTMXNRDNAR-AREMUKBSSA-N
MW399.49 g/mol
LogP5.25
Rot. Bonds4

About 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one

2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one (PubChem CID 162397635) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one
PubChem CID162397635
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](C1=CCCC1=O)N(c1ccc3ccccc3c1)CC2
InChIInChI=1S/C26H25NO3/c1-29-24-15-19-12-13-27(20-11-10-17-6-3-4-7-18(17)14-20)26(21-8-5-9-23(21)28)22(19)16-25(24)30-2/h3-4,6-8,10-11,14-16,26H,5,9,12-13H2,1-2H3/t26-/m1/s1
InChIKeyKQXUTTMXNRDNAR-AREMUKBSSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893
4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
CID 162403120
(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 124719266
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one
CID 15306564
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
(2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione
CID 101130263

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one (CID 162397635) is 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one is COc1cc2c(cc1OC)[C@@H](C1=CCCC1=O)N(c1ccc3ccccc3c1)CC2.
What is the InChIKey of 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one?
The InChIKey is KQXUTTMXNRDNAR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25NO3/c1-29-24-15-19-12-13-27(20-11-10-17-6-3-4-7-18(17)14-20)26(21-8-5-9-23(21)28)22(19)16-25(24)30-2/h3-4,6-8,10-11,14-16,26H,5,9,12-13H2,1-2H3/t26-/m1/s1.
What are the key properties of 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one?
2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one has a molecular weight of 399.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 162397635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).