1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one

C24H29N5O — CID 167548640

IUPAC1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
SMILESCN1CCC(CCC(=O)c2cccc(NCc3ccc4c(N)nccc4c3)n2)CC1
InChIInChI=1S/C24H29N5O/c1-29-13-10-17(11-14-29)6-8-22(30)21-3-2-4-23(28-21)27-16-18-5-7-20-19(15-18)9-12-26-24(20)25/h2-5,7,9,12,15,17H,6,8,10-11,13-14,16H2,1H3,(H2,25,26)(H,27,28)
InChIKeyYXLXLVBYWCCTEH-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.13
Rot. Bonds7

About 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one

1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one (PubChem CID 167548640) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
PubChem CID167548640
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
SMILESCN1CCC(CCC(=O)c2cccc(NCc3ccc4c(N)nccc4c3)n2)CC1
InChIInChI=1S/C24H29N5O/c1-29-13-10-17(11-14-29)6-8-22(30)21-3-2-4-23(28-21)27-16-18-5-7-20-19(15-18)9-12-26-24(20)25/h2-5,7,9,12,15,17H,6,8,10-11,13-14,16H2,1H3,(H2,25,26)(H,27,28)
InChIKeyYXLXLVBYWCCTEH-UHFFFAOYSA-N
XLogP4.13
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one with MolForge

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Related Compounds

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]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186
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]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
CID 167625928
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]-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
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
CID 167671950
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623
6-[2-(1-methylpiperidin-4-yl)ethylamino]pyridine-2-carboxylic acid
CID 114515932
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane
CID 167567736
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
CID 167543965

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The IUPAC name of 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one (CID 167548640) is 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The canonical SMILES for 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one is CN1CCC(CCC(=O)c2cccc(NCc3ccc4c(N)nccc4c3)n2)CC1.
What is the InChIKey of 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The InChIKey is YXLXLVBYWCCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-29-13-10-17(11-14-29)6-8-22(30)21-3-2-4-23(28-21)27-16-18-5-7-20-19(15-18)9-12-26-24(20)25/h2-5,7,9,12,15,17H,6,8,10-11,13-14,16H2,1H3,(H2,25,26)(H,27,28).
What are the key properties of 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 167548640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).