1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C28H30N6O3 — CID 42613534

IUPAC1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESCC1(C)CN(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)[nH]c(=O)c2)Cc2ccccc21
InChIInChI=1S/C28H30N6O3/c1-28(2)17-33(16-18-6-3-4-7-21(18)28)26(36)19-14-23(30-24(35)15-19)32-12-9-20(10-13-32)34-22-8-5-11-29-25(22)31-27(34)37/h3-8,11,14-15,20H,9-10,12-13,16-17H2,1-2H3,(H,30,35)(H,29,31,37)
InChIKeyVEJPRHJBKCJEAL-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.19
Rot. Bonds3

About 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 42613534) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID42613534
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESCC1(C)CN(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)[nH]c(=O)c2)Cc2ccccc21
InChIInChI=1S/C28H30N6O3/c1-28(2)17-33(16-18-6-3-4-7-21(18)28)26(36)19-14-23(30-24(35)15-19)32-12-9-20(10-13-32)34-22-8-5-11-29-25(22)31-27(34)37/h3-8,11,14-15,20H,9-10,12-13,16-17H2,1-2H3,(H,30,35)(H,29,31,37)
InChIKeyVEJPRHJBKCJEAL-UHFFFAOYSA-N
XLogP3.19
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

1-[1-[4-(7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-pyridinyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 71097445
2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 58386658
ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 143218186
1-[1-[6-(5-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2,3-dihydropyridin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 71012128
ethane;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
CID 142441053
potassium;hydride;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 174628574
ethyl 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 24885297
methylidyne-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]azanium
CID 163491141
potassium 1-(1-oxidopiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 145302216
methyl 4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 22745299
1-[1-[6-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 58386505
1-[1-(4-aminophenyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 118888622

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 42613534) is 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is CC1(C)CN(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)[nH]c(=O)c2)Cc2ccccc21.
What is the InChIKey of 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is VEJPRHJBKCJEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-28(2)17-33(16-18-6-3-4-7-21(18)28)26(36)19-14-23(30-24(35)15-19)32-12-9-20(10-13-32)34-22-8-5-11-29-25(22)31-27(34)37/h3-8,11,14-15,20H,9-10,12-13,16-17H2,1-2H3,(H,30,35)(H,29,31,37).
What are the key properties of 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 498.59 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)-6-oxo-1H-pyridin-2-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 42613534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).