N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide

C27H36N2O3 — CID 93149460

IUPACN-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)C1CCCC1)N(Cc1ccc(C)cc1)CC2
InChIInChI=1S/C27H36N2O3/c1-18-9-11-20(12-10-18)17-29-14-13-22-15-24(31-3)25(32-4)16-23(22)26(29)19(2)28-27(30)21-7-5-6-8-21/h9-12,15-16,19,21,26H,5-8,13-14,17H2,1-4H3,(H,28,30)/t19-,26+/m1/s1
InChIKeyBKNIKJMIFLJZRD-BCHFMIIMSA-N
MW436.60 g/mol
LogP4.81
Rot. Bonds7

About N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide

N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide (PubChem CID 93149460) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
PubChem CID93149460
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC NameN-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)C1CCCC1)N(Cc1ccc(C)cc1)CC2
InChIInChI=1S/C27H36N2O3/c1-18-9-11-20(12-10-18)17-29-14-13-22-15-24(31-3)25(32-4)16-23(22)26(29)19(2)28-27(30)21-7-5-6-8-21/h9-12,15-16,19,21,26H,5-8,13-14,17H2,1-4H3,(H,28,30)/t19-,26+/m1/s1
InChIKeyBKNIKJMIFLJZRD-BCHFMIIMSA-N
XLogP4.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 46144386
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 42826128
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826172
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041
1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149566
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 93149549
N-[(1S)-1-[(1S)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 98688522
1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149551
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826127

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide (CID 93149460) is N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide is COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)C1CCCC1)N(Cc1ccc(C)cc1)CC2.
What is the InChIKey of N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
The InChIKey is BKNIKJMIFLJZRD-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-18-9-11-20(12-10-18)17-29-14-13-22-15-24(31-3)25(32-4)16-23(22)26(29)19(2)28-27(30)21-7-5-6-8-21/h9-12,15-16,19,21,26H,5-8,13-14,17H2,1-4H3,(H,28,30)/t19-,26+/m1/s1.
What are the key properties of N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide has a molecular weight of 436.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 93149460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).