[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone

C27H34N4O2 — CID 42484058

IUPAC[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
SMILESCC1(C)C[C@@H](C(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)CCO1
InChIInChI=1S/C27H34N4O2/c1-27(2)19-21(14-18-33-27)26(32)30-16-12-22(13-17-30)31-24(11-10-20-7-4-3-5-8-20)29-23-9-6-15-28-25(23)31/h3-9,15,21-22H,10-14,16-19H2,1-2H3/t21-/m0/s1
InChIKeyOIFZGOFMQPGKDB-NRFANRHFSA-N
MW446.60 g/mol
LogP4.59
Rot. Bonds5

About [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone

[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone (PubChem CID 42484058) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
PubChem CID42484058
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
SMILESCC1(C)C[C@@H](C(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)CCO1
InChIInChI=1S/C27H34N4O2/c1-27(2)19-21(14-18-33-27)26(32)30-16-12-22(13-17-30)31-24(11-10-20-7-4-3-5-8-20)29-23-9-6-15-28-25(23)31/h3-9,15,21-22H,10-14,16-19H2,1-2H3/t21-/m0/s1
InChIKeyOIFZGOFMQPGKDB-NRFANRHFSA-N
XLogP4.59
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S)-2,2-dimethyloxan-4-yl]-[4-(2-propylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 42483716
[(4R)-2,2-dimethyloxan-4-yl]-[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42451966
[5-(methoxymethyl)furan-2-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42167277
(E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42164508
[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
CID 26278368
4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one
CID 118758902
1-[3-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 42479206
1-[2-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(2-phenylethyl)urea
CID 46331527
3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 171138300
[5-(methoxymethyl)furan-2-yl]-[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42484331
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050175
[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 126463692

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone (CID 42484058) is [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone is CC1(C)C[C@@H](C(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)CCO1.
What is the InChIKey of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
The InChIKey is OIFZGOFMQPGKDB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-27(2)19-21(14-18-33-27)26(32)30-16-12-22(13-17-30)31-24(11-10-20-7-4-3-5-8-20)29-23-9-6-15-28-25(23)31/h3-9,15,21-22H,10-14,16-19H2,1-2H3/t21-/m0/s1.
What are the key properties of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 42484058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).