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

C27H29ClFN5O — CID 162659713

IUPACN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)N2CCc3c(F)ccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C27H29ClFN5O/c1-18-15-20(28)4-5-21(18)19-3-8-26(30-16-19)31-27(35)34-10-9-22-23(17-34)25(7-6-24(22)29)33-13-11-32(2)12-14-33/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31,35)
InChIKeyMHHONODRBSDYMG-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.19
Rot. Bonds3

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

N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162659713) has the molecular formula C27H29ClFN5O and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162659713
Molecular FormulaC27H29ClFN5O
Molecular Weight494.01 g/mol
Exact Mass493.20
IUPAC NameN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)N2CCc3c(F)ccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C27H29ClFN5O/c1-18-15-20(28)4-5-21(18)19-3-8-26(30-16-19)31-27(35)34-10-9-22-23(17-34)25(7-6-24(22)29)33-13-11-32(2)12-14-33/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31,35)
InChIKeyMHHONODRBSDYMG-UHFFFAOYSA-N
XLogP5.19
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162675242
[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 162668519
4-(2,4-dichlorophenyl)-N-(5-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 159848702
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide
CID 6467861
N-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]acetamide
CID 118945921
N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide
CID 18960615
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138995509
methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate
CID 59496543
N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787895
5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58794096
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162659713) is N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-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]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(Cl)ccc1-c1ccc(NC(=O)N2CCc3c(F)ccc(N4CCN(C)CC4)c3C2)nc1.
What is the InChIKey of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MHHONODRBSDYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O/c1-18-15-20(28)4-5-21(18)19-3-8-26(30-16-19)31-27(35)34-10-9-22-23(17-34)25(7-6-24(22)29)33-13-11-32(2)12-14-33/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31,35).
What are the key properties of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 494.01 g/mol, XLogP of 5.19, 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]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162659713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).