N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane

C23H32N6O — CID 167625928

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
SMILESC.CN1CCC(CCn2ccc(C(=O)NCc3ccc4c(N)nccc4c3)n2)CC1
InChIInChI=1S/C22H28N6O.CH4/c1-27-10-5-16(6-11-27)7-12-28-13-8-20(26-28)22(29)25-15-17-2-3-19-18(14-17)4-9-24-21(19)23;/h2-4,8-9,13-14,16H,5-7,10-12,15H2,1H3,(H2,23,24)(H,25,29);1H4
InChIKeyNCFIATIEONJAPG-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.31
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane (PubChem CID 167625928) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
PubChem CID167625928
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
SMILESC.CN1CCC(CCn2ccc(C(=O)NCc3ccc4c(N)nccc4c3)n2)CC1
InChIInChI=1S/C22H28N6O.CH4/c1-27-10-5-16(6-11-27)7-12-28-13-8-20(26-28)22(29)25-15-17-2-3-19-18(14-17)4-9-24-21(19)23;/h2-4,8-9,13-14,16H,5-7,10-12,15H2,1H3,(H2,23,24)(H,25,29);1H4
InChIKeyNCFIATIEONJAPG-UHFFFAOYSA-N
XLogP3.31
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
CID 167594433
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
CID 167671950
N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide
CID 167580855
1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 167548640
3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane
CID 167567736
5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine
CID 166028313
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786
1-amino-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-3-carboxamide
CID 62160626
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86342887
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane (CID 167625928) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane is C.CN1CCC(CCn2ccc(C(=O)NCc3ccc4c(N)nccc4c3)n2)CC1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane?
The InChIKey is NCFIATIEONJAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.CH4/c1-27-10-5-16(6-11-27)7-12-28-13-8-20(26-28)22(29)25-15-17-2-3-19-18(14-17)4-9-24-21(19)23;/h2-4,8-9,13-14,16H,5-7,10-12,15H2,1H3,(H2,23,24)(H,25,29);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane has a molecular weight of 408.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane is sourced from PubChem (CID 167625928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).