N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide

C27H33N7O — CID 134399511

IUPACN-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
SMILESC=N/C(=C\N(C)C)c1ccc2cnc(NC(=O)c3ccnc(N4CCC(N(C)C)CC4)c3)cc2c1
InChIInChI=1S/C27H33N7O/c1-28-24(18-32(2)3)19-6-7-21-17-30-25(15-22(21)14-19)31-27(35)20-8-11-29-26(16-20)34-12-9-23(10-13-34)33(4)5/h6-8,11,14-18,23H,1,9-10,12-13H2,2-5H3,(H,30,31,35)/b24-18-
InChIKeyRWZDMLCKCAUZAK-MOHJPFBDSA-N
MW471.61 g/mol
LogP3.97
Rot. Bonds7

About N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide

N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide (PubChem CID 134399511) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
PubChem CID134399511
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC NameN-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
SMILESC=N/C(=C\N(C)C)c1ccc2cnc(NC(=O)c3ccnc(N4CCC(N(C)C)CC4)c3)cc2c1
InChIInChI=1S/C27H33N7O/c1-28-24(18-32(2)3)19-6-7-21-17-30-25(15-22(21)14-19)31-27(35)20-8-11-29-26(16-20)34-12-9-23(10-13-34)33(4)5/h6-8,11,14-18,23H,1,9-10,12-13H2,2-5H3,(H,30,31,35)/b24-18-
InChIKeyRWZDMLCKCAUZAK-MOHJPFBDSA-N
XLogP3.97
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide
CID 176547331
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577
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
N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide
CID 176547328
N-[6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 155141540
ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 166787357
N-[6-(3,4-dihydropyridin-5-yl)isoquinolin-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 145392153
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786865
2-(4-aminopiperidin-1-yl)-N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138587956
N-[2-[5-(dimethylamino)-3-pyridinyl]-1,6-naphthyridin-7-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138591093

Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide (CID 134399511) is N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide is C=N/C(=C\N(C)C)c1ccc2cnc(NC(=O)c3ccnc(N4CCC(N(C)C)CC4)c3)cc2c1.
What is the InChIKey of N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide?
The InChIKey is RWZDMLCKCAUZAK-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H33N7O/c1-28-24(18-32(2)3)19-6-7-21-17-30-25(15-22(21)14-19)31-27(35)20-8-11-29-26(16-20)34-12-9-23(10-13-34)33(4)5/h6-8,11,14-18,23H,1,9-10,12-13H2,2-5H3,(H,30,31,35)/b24-18-.
What are the key properties of N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide?
N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134399511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).