N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide

C25H31N5O — CID 171492102

IUPACN-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3cnccc3c2)nc1C(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C25H31N5O/c1-17(2)24(30-13-11-29(4)12-14-30)23-18(3)5-8-22(27-23)28-25(31)20-6-7-21-16-26-10-9-19(21)15-20/h5-10,15-17,24H,11-14H2,1-4H3,(H,27,28,31)
InChIKeyWANINTGHUDLNCU-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.14
Rot. Bonds5

About N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide

N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide (PubChem CID 171492102) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide
PubChem CID171492102
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3cnccc3c2)nc1C(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C25H31N5O/c1-17(2)24(30-13-11-29(4)12-14-30)23-18(3)5-8-22(27-23)28-25(31)20-6-7-21-16-26-10-9-19(21)15-20/h5-10,15-17,24H,11-14H2,1-4H3,(H,27,28,31)
InChIKeyWANINTGHUDLNCU-UHFFFAOYSA-N
XLogP4.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]isoquinoline-6-carboxamide
CID 171492120
N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide
CID 171492093
N-[6-(2-methoxyphenyl)-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide
CID 171492136
N-[5-methyl-6-(6-methyl-7-oxothieno[2,3-c]pyridin-4-yl)-2-pyridinyl]isoquinoline-6-carboxamide
CID 171492105
1-methyl-N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-pyridinyl]indazole-5-carboxamide
CID 171491963
N-[5-methyl-6-(5-methyl-4-oxo-3H-imidazo[4,5-c]pyridin-7-yl)-2-pyridinyl]isoquinoline-6-carboxamide
CID 171491985
N-(1,3-thiazol-2-yl)isoquinoline-6-carboxamide
CID 110485084
N-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinoline-6-carboxamide
CID 110485085
N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
N-ethylisoquinoline-6-carboxamide
CID 110485080
N-(2-fluorophenyl)isoquinoline-6-carboxamide
CID 110485150
3-acetamido-4-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 87019386

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide (CID 171492102) is N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide is Cc1ccc(NC(=O)c2ccc3cnccc3c2)nc1C(C(C)C)N1CCN(C)CC1.
What is the InChIKey of N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide?
The InChIKey is WANINTGHUDLNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-17(2)24(30-13-11-29(4)12-14-30)23-18(3)5-8-22(27-23)28-25(31)20-6-7-21-16-26-10-9-19(21)15-20/h5-10,15-17,24H,11-14H2,1-4H3,(H,27,28,31).
What are the key properties of N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide?
N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-6-[2-methyl-1-(4-methylpiperazin-1-yl)propyl]-2-pyridinyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 171492102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).