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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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).