2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C23H32N6O3 — CID 131954099

IUPAC2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)NC2CCCCC12
InChIInChI=1S/C23H32N6O3/c30-20(9-3-8-19-25-17-6-2-1-5-16(17)22(31)26-19)28-13-10-15(11-14-28)29-18-7-4-12-24-21(18)27-23(29)32/h4,7,12,15-17,19,25H,1-3,5-6,8-11,13-14H2,(H,26,31)(H,24,27,32)
InChIKeyARXPDJBMAUYAOC-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 131954099) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID131954099
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)NC2CCCCC12
InChIInChI=1S/C23H32N6O3/c30-20(9-3-8-19-25-17-6-2-1-5-16(17)22(31)26-19)28-13-10-15(11-14-28)29-18-7-4-12-24-21(18)27-23(29)32/h4,7,12,15-17,19,25H,1-3,5-6,8-11,13-14H2,(H,26,31)(H,24,27,32)
InChIKeyARXPDJBMAUYAOC-UHFFFAOYSA-N
XLogP1.66
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

Telcagepant
CID 11319053
7-(2,3-Dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-2,3-dihydro-2,2-dimethyl-1-[(1R)-1-phenylethyl]-4(1H)-quinazolinone
CID 91933875
2,2-Dimethyl-7-(2-Oxidanylidene-3~{h}-Imidazo[4,5-B]pyridin-1-Yl)-1-(Phenylmethyl)-3~{h}-Quinazolin-4-One
CID 118409668
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863232
(3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide
CID 146681131
9-(6-Amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129012341
N-[(3R,6S)-1-(2,2-difluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11284233
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-morpholin-4-ylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23657089
5-(4-methylbenzyl)-6a,7,8,9-tetrahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6(5H)-one
CID 2768404
N-{4-methyl-1-oxo-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-2-yl}cyclohexanecarboxamide
CID 9550400
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11225752

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 131954099) is 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is ARXPDJBMAUYAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c30-20(9-3-8-19-25-17-6-2-1-5-16(17)22(31)26-19)28-13-10-15(11-14-28)29-18-7-4-12-24-21(18)27-23(29)32/h4,7,12,15-17,19,25H,1-3,5-6,8-11,13-14H2,(H,26,31)(H,24,27,32).
What are the key properties of 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 440.55 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 131954099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).