N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide

C23H34N2O4 — CID 42710944

IUPACN-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide
SMILESCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1C)C(=O)C1CCCC1
InChIInChI=1S/C23H34N2O4/c1-5-11-24(23(27)17-8-6-7-9-17)15-22(26)25-12-10-18-13-20(28-3)21(29-4)14-19(18)16(25)2/h13-14,16-17H,5-12,15H2,1-4H3
InChIKeyPBXVARGYERWXLO-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.58
Rot. Bonds7

About N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide

N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide (PubChem CID 42710944) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide
PubChem CID42710944
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC NameN-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide
SMILESCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1C)C(=O)C1CCCC1
InChIInChI=1S/C23H34N2O4/c1-5-11-24(23(27)17-8-6-7-9-17)15-22(26)25-12-10-18-13-20(28-3)21(29-4)14-19(18)16(25)2/h13-14,16-17H,5-12,15H2,1-4H3
InChIKeyPBXVARGYERWXLO-UHFFFAOYSA-N
XLogP3.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylnaphthalene-2-carboxamide
CID 42710941
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025
methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
CID 146099514
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 4529458
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 25145905
N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 46011335
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 7495638
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 74238370
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide?
The IUPAC name of N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide (CID 42710944) is N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide is CCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1C)C(=O)C1CCCC1.
What is the InChIKey of N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide?
The InChIKey is PBXVARGYERWXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-5-11-24(23(27)17-8-6-7-9-17)15-22(26)25-12-10-18-13-20(28-3)21(29-4)14-19(18)16(25)2/h13-14,16-17H,5-12,15H2,1-4H3.
What are the key properties of N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide?
N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide has a molecular weight of 402.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide is sourced from PubChem (CID 42710944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).