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

C27H30ClN5O — CID 162675808

IUPACN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)N2CCc3cccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C27H30ClN5O/c1-19-16-22(28)7-8-23(19)21-6-9-26(29-17-21)30-27(34)33-11-10-20-4-3-5-25(24(20)18-33)32-14-12-31(2)13-15-32/h3-9,16-17H,10-15,18H2,1-2H3,(H,29,30,34)
InChIKeyZHFSTIGLAJCEMY-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.05
Rot. Bonds3

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

N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162675808) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162675808
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC NameN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)N2CCc3cccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C27H30ClN5O/c1-19-16-22(28)7-8-23(19)21-6-9-26(29-17-21)30-27(34)33-11-10-20-4-3-5-25(24(20)18-33)32-14-12-31(2)13-15-32/h3-9,16-17H,10-15,18H2,1-2H3,(H,29,30,34)
InChIKeyZHFSTIGLAJCEMY-UHFFFAOYSA-N
XLogP5.05
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[1-(4-chlorophenyl)-1-methylethyl]-N'-5-isoquinolinylurea
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1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
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1,6-Naphthyridine 33
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4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 9946897
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CID 10126339
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 10550770
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide
CID 10694111
4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 10812712
4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic acid naphthalen-2-ylamide
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4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic acid (4-cyclohexyl-phenyl)-amide
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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162675808) is N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(Cl)ccc1-c1ccc(NC(=O)N2CCc3cccc(N4CCN(C)CC4)c3C2)nc1.
What is the InChIKey of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZHFSTIGLAJCEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c1-19-16-22(28)7-8-23(19)21-6-9-26(29-17-21)30-27(34)33-11-10-20-4-3-5-25(24(20)18-33)32-14-12-31(2)13-15-32/h3-9,16-17H,10-15,18H2,1-2H3,(H,29,30,34).
What are the key properties of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162675808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).