N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H23ClN4O2 — CID 71272324

IUPACN-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cc(Cl)cc(C#N)c2)C1c1cccnc1
InChIInChI=1S/C26H23ClN4O2/c1-16(2)15-31-24(18-6-5-9-29-14-18)23(21-7-3-4-8-22(21)26(31)33)25(32)30-20-11-17(13-28)10-19(27)12-20/h3-12,14,16,23-24H,15H2,1-2H3,(H,30,32)
InChIKeyWLFGHUIPZASVHI-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.18
Rot. Bonds5

About N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71272324) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71272324
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC NameN-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cc(Cl)cc(C#N)c2)C1c1cccnc1
InChIInChI=1S/C26H23ClN4O2/c1-16(2)15-31-24(18-6-5-9-29-14-18)23(21-7-3-4-8-22(21)26(31)33)25(32)30-20-11-17(13-28)10-19(27)12-20/h3-12,14,16,23-24H,15H2,1-2H3,(H,30,32)
InChIKeyWLFGHUIPZASVHI-UHFFFAOYSA-N
XLogP5.18
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 71272324) is N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cc(Cl)cc(C#N)c2)C1c1cccnc1.
What is the InChIKey of N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WLFGHUIPZASVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-16(2)15-31-24(18-6-5-9-29-14-18)23(21-7-3-4-8-22(21)26(31)33)25(32)30-20-11-17(13-28)10-19(27)12-20/h3-12,14,16,23-24H,15H2,1-2H3,(H,30,32).
What are the key properties of N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71272324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).