2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C28H38N4O — CID 71625847

IUPAC2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
InChIInChI=1S/C28H38N4O/c1-30-16-13-25-23(21-30)9-8-12-26(25)27(33)29-22-28(14-6-3-7-15-28)32-19-17-31(18-20-32)24-10-4-2-5-11-24/h2,4-5,8-12H,3,6-7,13-22H2,1H3,(H,29,33)
InChIKeyDIKKTLPJDURHSW-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.93
Rot. Bonds5

About 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 71625847) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID71625847
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
InChIInChI=1S/C28H38N4O/c1-30-16-13-25-23(21-30)9-8-12-26(25)27(33)29-22-28(14-6-3-7-15-28)32-19-17-31(18-20-32)24-10-4-2-5-11-24/h2,4-5,8-12H,3,6-7,13-22H2,1H3,(H,29,33)
InChIKeyDIKKTLPJDURHSW-UHFFFAOYSA-N
XLogP3.93
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide with MolForge

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Related Compounds

(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 3008917
2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)phenanthridin-6(5H)-one
CID 10216071
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]-1-piperidyl]-1-piperidyl]methanone
CID 3008909
Yqnkitkmolerfy-uhfffaoysa-
CID 10501415
[4-(4-Anilino-1-piperidyl)-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 3008907
(4-(4-(Benzyl(phenyl)amino)piperidin-1-yl)-4-methylpiperidin-1-yl)(2,6-dimethylphenyl)methanone
CID 3008913
(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)-1-piperidyl]-1-piperidyl]methanone
CID 3008934
1-(1-Naphthoyl)-1,2,3,4-tetrahydroquinoline
CID 593315
2-{4-[5-(1,2,3,4-Tetrahydronaphthalen-1-ylcarbamoyl)pentyl]piperazin-1-yl}benzamide
CID 11341394
N-{2-[4-(5-aminopentyl)piperazin-1-yl]-5-phenylphenyl}naphthalene-1-carboxamide
CID 11620172
N-(2-aminophenyl)-4-(1-{[4-(ethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25010550
2,7-Bis[3-(piperazino)propionamido]anthraquinone
CID 44242845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 71625847) is 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1.
What is the InChIKey of 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is DIKKTLPJDURHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O/c1-30-16-13-25-23(21-30)9-8-12-26(25)27(33)29-22-28(14-6-3-7-15-28)32-19-17-31(18-20-32)24-10-4-2-5-11-24/h2,4-5,8-12H,3,6-7,13-22H2,1H3,(H,29,33).
What are the key properties of 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 71625847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).