2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one

C27H34N6O — CID 71026402

IUPAC2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCC(Cn1c(N(C)CC(C)N)nc2ccn(Cc3nccc4ccccc34)c(=O)c21)=C(C)C
InChIInChI=1S/C27H34N6O/c1-6-20(18(2)3)16-33-25-23(30-27(33)31(5)15-19(4)28)12-14-32(26(25)34)17-24-22-10-8-7-9-21(22)11-13-29-24/h7-14,19H,6,15-17,28H2,1-5H3
InChIKeyDIEQZFWEMLEKAU-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.32
Rot. Bonds8

About 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one

2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 71026402) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID71026402
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCC(Cn1c(N(C)CC(C)N)nc2ccn(Cc3nccc4ccccc34)c(=O)c21)=C(C)C
InChIInChI=1S/C27H34N6O/c1-6-20(18(2)3)16-33-25-23(30-27(33)31(5)15-19(4)28)12-14-32(26(25)34)17-24-22-10-8-7-9-21(22)11-13-29-24/h7-14,19H,6,15-17,28H2,1-5H3
InChIKeyDIEQZFWEMLEKAU-UHFFFAOYSA-N
XLogP4.32
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 58804595
2-[(2S)-2-aminopropyl]isoquinolin-1-one
CID 103934884
N-(2-aminopropyl)-N-methylisoquinoline-1-carboxamide
CID 63755212
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
CID 119839728
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
N,N-bis(isoquinolin-1-ylmethyl)propan-2-amine
CID 59404292
2-(2-aminobutyl)isoquinolin-1-one
CID 79015270
2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 68973857
5-benzyl-3-ethyl-2-methylsulfanylimidazo[4,5-c]pyridin-4-one
CID 67561559
1-N-methyl-1-N-(1-phenyltetrazol-5-yl)propane-1,2-diamine
CID 63760949
1-(2-methylbutyl)isoquinoline;hydroiodide
CID 173406733
ethane;isoquinolin-1-ylmethanamine
CID 145267324

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one (CID 71026402) is 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one is CCC(Cn1c(N(C)CC(C)N)nc2ccn(Cc3nccc4ccccc34)c(=O)c21)=C(C)C.
What is the InChIKey of 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is DIEQZFWEMLEKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-6-20(18(2)3)16-33-25-23(30-27(33)31(5)15-19(4)28)12-14-32(26(25)34)17-24-22-10-8-7-9-21(22)11-13-29-24/h7-14,19H,6,15-17,28H2,1-5H3.
What are the key properties of 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one?
2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 458.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 71026402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).