2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane

C25H32N6O — CID 167602206

IUPAC2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane
SMILESC.CN1CCC(CNc2nccc3c2C(=O)N(Cc2ccc4c(N)nccc4c2)C3)CC1
InChIInChI=1S/C24H28N6O.CH4/c1-29-10-6-16(7-11-29)13-28-23-21-19(5-9-27-23)15-30(24(21)31)14-17-2-3-20-18(12-17)4-8-26-22(20)25;/h2-5,8-9,12,16H,6-7,10-11,13-15H2,1H3,(H2,25,26)(H,27,28);1H4
InChIKeyJWXPMJXPQOINOV-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.76
Rot. Bonds5

About 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane

2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane (PubChem CID 167602206) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane
PubChem CID167602206
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane
SMILESC.CN1CCC(CNc2nccc3c2C(=O)N(Cc2ccc4c(N)nccc4c2)C3)CC1
InChIInChI=1S/C24H28N6O.CH4/c1-29-10-6-16(7-11-29)13-28-23-21-19(5-9-27-23)15-30(24(21)31)14-17-2-3-20-18(12-17)4-8-26-22(20)25;/h2-5,8-9,12,16H,6-7,10-11,13-15H2,1H3,(H2,25,26)(H,27,28);1H4
InChIKeyJWXPMJXPQOINOV-UHFFFAOYSA-N
XLogP3.76
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
CID 167671950
CID 59942095
CID 59942095
5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine
CID 166028313
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
CID 167594433
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
CID 167625928
1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 167548640
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one
CID 167586054
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane (CID 167602206) is 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane is C.CN1CCC(CNc2nccc3c2C(=O)N(Cc2ccc4c(N)nccc4c2)C3)CC1.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane?
The InChIKey is JWXPMJXPQOINOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O.CH4/c1-29-10-6-16(7-11-29)13-28-23-21-19(5-9-27-23)15-30(24(21)31)14-17-2-3-20-18(12-17)4-8-26-22(20)25;/h2-5,8-9,12,16H,6-7,10-11,13-15H2,1H3,(H2,25,26)(H,27,28);1H4.
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane?
2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane has a molecular weight of 432.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane is sourced from PubChem (CID 167602206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).