6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one

C33H36N4O3 — CID 159411061

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one
SMILESCCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc(CN3CCc4ccccc4C3)ccc21
InChIInChI=1S/C33H36N4O3/c1-3-35-23-28(33(39)37-18-16-36(17-19-37)30-10-6-7-11-31(30)40-2)32(38)27-20-24(12-13-29(27)35)21-34-15-14-25-8-4-5-9-26(25)22-34/h4-13,20,23H,3,14-19,21-22H2,1-2H3
InChIKeyIVMRBIMMWMBDBD-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.55
Rot. Bonds6

About 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one (PubChem CID 159411061) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one
PubChem CID159411061
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one
SMILESCCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc(CN3CCc4ccccc4C3)ccc21
InChIInChI=1S/C33H36N4O3/c1-3-35-23-28(33(39)37-18-16-36(17-19-37)30-10-6-7-11-31(30)40-2)32(38)27-20-24(12-13-29(27)35)21-34-15-14-25-8-4-5-9-26(25)22-34/h4-13,20,23H,3,14-19,21-22H2,1-2H3
InChIKeyIVMRBIMMWMBDBD-UHFFFAOYSA-N
XLogP4.55
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one
CID 20859389
2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 146087872
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 46054196
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 2364730
(5-methoxy-1-methylindol-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 71701857
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036
7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide
CID 159411056
6-chloro-3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-ethylquinolin-4-one
CID 39851482
[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 46088367
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1H-quinolin-4-one
CID 15675285

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one (CID 159411061) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one is CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc(CN3CCc4ccccc4C3)ccc21.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one?
The InChIKey is IVMRBIMMWMBDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-3-35-23-28(33(39)37-18-16-36(17-19-37)30-10-6-7-11-31(30)40-2)32(38)27-20-24(12-13-29(27)35)21-34-15-14-25-8-4-5-9-26(25)22-34/h4-13,20,23H,3,14-19,21-22H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one has a molecular weight of 536.68 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one is sourced from PubChem (CID 159411061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).