1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one

C22H26ClN5O3 — CID 178098553

IUPAC1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
SMILESCNc1cnc2c(c1)n([C@H]1CCCN(C(=O)Cc3cc(Cl)cc(OC)c3)C1)c(=O)n2C
InChIInChI=1S/C22H26ClN5O3/c1-24-16-11-19-21(25-12-16)26(2)22(30)28(19)17-5-4-6-27(13-17)20(29)9-14-7-15(23)10-18(8-14)31-3/h7-8,10-12,17,24H,4-6,9,13H2,1-3H3/t17-/m0/s1
InChIKeyDYXJAJCTNHITFJ-KRWDZBQOSA-N
MW443.94 g/mol
LogP2.84
Rot. Bonds5

About 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one

1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one (PubChem CID 178098553) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
PubChem CID178098553
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
SMILESCNc1cnc2c(c1)n([C@H]1CCCN(C(=O)Cc3cc(Cl)cc(OC)c3)C1)c(=O)n2C
InChIInChI=1S/C22H26ClN5O3/c1-24-16-11-19-21(25-12-16)26(2)22(30)28(19)17-5-4-6-27(13-17)20(29)9-14-7-15(23)10-18(8-14)31-3/h7-8,10-12,17,24H,4-6,9,13H2,1-3H3/t17-/m0/s1
InChIKeyDYXJAJCTNHITFJ-KRWDZBQOSA-N
XLogP2.84
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
CID 178098526
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
CID 178098658
1-[1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-4H-imidazo[4,5-b]pyridine-2,5-dione
CID 178098680
2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 56881656
2-(3,5-dichlorophenyl)-1-[(3S)-3-[2-(2-methoxyethoxy)imidazo[4,5-b]pyridin-1-yl]piperidin-1-yl]ethanone
CID 178098494
N-(2-methoxyethyl)-3-(7-methyl-8-oxopurin-9-yl)piperidine-1-carboxamide
CID 87051759
6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467
3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 178098619
2-(3-methoxyphenyl)-1-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]ethanone
CID 124991502
5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
CID 178098569
1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 178098504
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 178098613

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one (CID 178098553) is 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one is CNc1cnc2c(c1)n([C@H]1CCCN(C(=O)Cc3cc(Cl)cc(OC)c3)C1)c(=O)n2C.
What is the InChIKey of 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
The InChIKey is DYXJAJCTNHITFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-24-16-11-19-21(25-12-16)26(2)22(30)28(19)17-5-4-6-27(13-17)20(29)9-14-7-15(23)10-18(8-14)31-3/h7-8,10-12,17,24H,4-6,9,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one has a molecular weight of 443.94 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 178098553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).