5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C35H39N5O — CID 162672574

IUPAC5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(-c2ccc(NC(=O)N3CCc4c(Cc5ccccc5)ccc(N5CCN(C)CC5)c4C3)nc2)c(C)c1
InChIInChI=1S/C35H39N5O/c1-25-9-12-30(26(2)21-25)29-11-14-34(36-23-29)37-35(41)40-16-15-31-28(22-27-7-5-4-6-8-27)10-13-33(32(31)24-40)39-19-17-38(3)18-20-39/h4-14,21,23H,15-20,22,24H2,1-3H3,(H,36,37,41)
InChIKeyTXESHBHHANFXSD-UHFFFAOYSA-N
MW545.73 g/mol
LogP6.30
Rot. Bonds5

About 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162672574) has the molecular formula C35H39N5O and a molecular weight of 545.73 g/mol. Its IUPAC name is 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162672574
Molecular FormulaC35H39N5O
Molecular Weight545.73 g/mol
Exact Mass545.32
IUPAC Name5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(-c2ccc(NC(=O)N3CCc4c(Cc5ccccc5)ccc(N5CCN(C)CC5)c4C3)nc2)c(C)c1
InChIInChI=1S/C35H39N5O/c1-25-9-12-30(26(2)21-25)29-11-14-34(36-23-29)37-35(41)40-16-15-31-28(22-27-7-5-4-6-8-27)10-13-33(32(31)24-40)39-19-17-38(3)18-20-39/h4-14,21,23H,15-20,22,24H2,1-3H3,(H,36,37,41)
InChIKeyTXESHBHHANFXSD-UHFFFAOYSA-N
XLogP6.30
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide 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

N-(3-amino-5-isoquinolinyl)-N'-[4-(1-azepanyl)benzyl]urea
CID 10452949
1-Phenyl-3-(3-(pyridin-2-yl)isoquinolin-1-yl)urea
CID 10640891
1-Ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
CID 67448852
1-Ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
CID 67450369
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
1-Isoquinolin-5-yl-3-{[4-(piperidin-1-yl)phenyl]methyl}urea
CID 16749133
1-Isoquinolin-5-yl-3-{[4-(4-methylpiperidin-1-yl)phenyl]methyl}urea
CID 16749136
1-(3-aminoisoquinolin-5-yl)-3-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl}methyl)urea
CID 16749243
3-Isoquinolin-5-yl-1-{phenyl[4-(piperidin-1-yl)phenyl]methyl}urea
CID 24768199
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
1-[[2-[4-Benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 155510378
1-[5-(3-Aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea
CID 162643495

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162672574) is 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(-c2ccc(NC(=O)N3CCc4c(Cc5ccccc5)ccc(N5CCN(C)CC5)c4C3)nc2)c(C)c1.
What is the InChIKey of 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is TXESHBHHANFXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O/c1-25-9-12-30(26(2)21-25)29-11-14-34(36-23-29)37-35(41)40-16-15-31-28(22-27-7-5-4-6-8-27)10-13-33(32(31)24-40)39-19-17-38(3)18-20-39/h4-14,21,23H,15-20,22,24H2,1-3H3,(H,36,37,41).
What are the key properties of 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162672574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).