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

C34H36ClN5O — CID 162652886

IUPAC5-benzyl-N-[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)N2CCc3c(Cc4ccccc4)ccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C34H36ClN5O/c1-24-20-28(35)10-11-29(24)27-9-13-33(36-22-27)37-34(41)40-15-14-30-26(21-25-6-4-3-5-7-25)8-12-32(31(30)23-40)39-18-16-38(2)17-19-39/h3-13,20,22H,14-19,21,23H2,1-2H3,(H,36,37,41)
InChIKeyFSZFOZPQPFKJQV-UHFFFAOYSA-N
MW566.15 g/mol
LogP6.64
Rot. Bonds5

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

5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162652886) has the molecular formula C34H36ClN5O and a molecular weight of 566.15 g/mol. Its IUPAC name is 5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162652886
Molecular FormulaC34H36ClN5O
Molecular Weight566.15 g/mol
Exact Mass565.26
IUPAC Name5-benzyl-N-[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)N2CCc3c(Cc4ccccc4)ccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C34H36ClN5O/c1-24-20-28(35)10-11-29(24)27-9-13-33(36-22-27)37-34(41)40-15-14-30-26(21-25-6-4-3-5-7-25)8-12-32(31(30)23-40)39-18-16-38(2)17-19-39/h3-13,20,22H,14-19,21,23H2,1-2H3,(H,36,37,41)
InChIKeyFSZFOZPQPFKJQV-UHFFFAOYSA-N
XLogP6.64
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.15
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162652886) is 5-benzyl-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 5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-benzyl-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)N2CCc3c(Cc4ccccc4)ccc(N4CCN(C)CC4)c3C2)nc1.
What is the InChIKey of 5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FSZFOZPQPFKJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN5O/c1-24-20-28(35)10-11-29(24)27-9-13-33(36-22-27)37-34(41)40-15-14-30-26(21-25-6-4-3-5-7-25)8-12-32(31(30)23-40)39-18-16-38(2)17-19-39/h3-13,20,22H,14-19,21,23H2,1-2H3,(H,36,37,41).
What are the key properties of 5-benzyl-N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-benzyl-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 566.15 g/mol, XLogP of 6.64, 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-(4-chloro-2-methylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162652886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).