1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one

C24H30N4O — CID 46359973

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
SMILESCC(C)CCn1c(CCCC(=O)N2CCc3ccccc3C2)nc2cccnc21
InChIInChI=1S/C24H30N4O/c1-18(2)12-16-28-22(26-21-9-6-14-25-24(21)28)10-5-11-23(29)27-15-13-19-7-3-4-8-20(19)17-27/h3-4,6-9,14,18H,5,10-13,15-17H2,1-2H3
InChIKeyOUDZLTCFDHVDSO-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.39
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one (PubChem CID 46359973) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
PubChem CID46359973
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
SMILESCC(C)CCn1c(CCCC(=O)N2CCc3ccccc3C2)nc2cccnc21
InChIInChI=1S/C24H30N4O/c1-18(2)12-16-28-22(26-21-9-6-14-25-24(21)28)10-5-11-23(29)27-15-13-19-7-3-4-8-20(19)17-27/h3-4,6-9,14,18H,5,10-13,15-17H2,1-2H3
InChIKeyOUDZLTCFDHVDSO-UHFFFAOYSA-N
XLogP4.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butanoic acid
CID 20955384
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 42205065
N-(3-chloro-4-methoxyphenyl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butanamide
CID 46360002
4-(3-benzylimidazo[4,5-b]pyridin-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 46360033
4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-1-piperidin-1-ylbutan-1-one
CID 46360225
4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 46360206
3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-amine
CID 79289500
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
CID 70772681

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one (CID 46359973) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one is CC(C)CCn1c(CCCC(=O)N2CCc3ccccc3C2)nc2cccnc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
The InChIKey is OUDZLTCFDHVDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-18(2)12-16-28-22(26-21-9-6-14-25-24(21)28)10-5-11-23(29)27-15-13-19-7-3-4-8-20(19)17-27/h3-4,6-9,14,18H,5,10-13,15-17H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one has a molecular weight of 390.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one is sourced from PubChem (CID 46359973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).