N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide

C27H30N6O — CID 145392153

IUPACN-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide
SMILESCC(C)N1CCN(c2cc(C(=O)Nc3cc4cc(C5=CN=CCC5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C27H30N6O/c1-19(2)32-10-12-33(13-11-32)26-16-21(7-9-29-26)27(34)31-25-15-24-14-20(5-6-23(24)18-30-25)22-4-3-8-28-17-22/h5-9,14-19H,3-4,10-13H2,1-2H3,(H,30,31,34)
InChIKeyBPIDUOLGRGVSHW-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.62
Rot. Bonds5

About N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide

N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide (PubChem CID 145392153) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide
PubChem CID145392153
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC NameN-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide
SMILESCC(C)N1CCN(c2cc(C(=O)Nc3cc4cc(C5=CN=CCC5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C27H30N6O/c1-19(2)32-10-12-33(13-11-32)26-16-21(7-9-29-26)27(34)31-25-15-24-14-20(5-6-23(24)18-30-25)22-4-3-8-28-17-22/h5-9,14-19H,3-4,10-13H2,1-2H3,(H,30,31,34)
InChIKeyBPIDUOLGRGVSHW-UHFFFAOYSA-N
XLogP4.62
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166787436
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 158242384
2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 175806566
2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 138586346
N-[6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 155141540
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138590044
2-[4-(2-methylpropyl)piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138589218
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426
N-[6-(3-methylimidazol-4-yl)-2,7-naphthyridin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138587297
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577
N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575414

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide (CID 145392153) is N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide is CC(C)N1CCN(c2cc(C(=O)Nc3cc4cc(C5=CN=CCC5)ccc4cn3)ccn2)CC1.
What is the InChIKey of N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
The InChIKey is BPIDUOLGRGVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19(2)32-10-12-33(13-11-32)26-16-21(7-9-29-26)27(34)31-25-15-24-14-20(5-6-23(24)18-30-25)22-4-3-8-28-17-22/h5-9,14-19H,3-4,10-13H2,1-2H3,(H,30,31,34).
What are the key properties of N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 145392153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).