[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone

C22H24ClN3O3 — CID 99805993

IUPAC[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
SMILESCC(C)c1noc2ncc(C(=O)N3CCC([C@@H](O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C22H24ClN3O3/c1-13(2)19-18-11-16(12-24-21(18)29-25-19)22(28)26-9-7-15(8-10-26)20(27)14-3-5-17(23)6-4-14/h3-6,11-13,15,20,27H,7-10H2,1-2H3/t20-/m0/s1
InChIKeyYMUOIHXNQKUXSI-FQEVSTJZSA-N
MW413.91 g/mol
LogP4.59
Rot. Bonds4

About [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone

[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone (PubChem CID 99805993) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
PubChem CID99805993
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
SMILESCC(C)c1noc2ncc(C(=O)N3CCC([C@@H](O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C22H24ClN3O3/c1-13(2)19-18-11-16(12-24-21(18)29-25-19)22(28)26-9-7-15(8-10-26)20(27)14-3-5-17(23)6-4-14/h3-6,11-13,15,20,27H,7-10H2,1-2H3/t20-/m0/s1
InChIKeyYMUOIHXNQKUXSI-FQEVSTJZSA-N
XLogP4.59
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethylpyrazol-4-yl)-1-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)piperidine-4-carboxamide
CID 86882226
[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 154860298
[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylpiperazin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 164638325
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 166192108
(2-ethyl-4-phenylpiperazin-1-yl)-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 126778375
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 56785827
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
(3-aminopyrazin-2-yl)-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111112295
(2-chloro-4-pyridinyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 56803648
(3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one
CID 136588009
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone?
The IUPAC name of [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone (CID 99805993) is [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone is CC(C)c1noc2ncc(C(=O)N3CCC([C@@H](O)c4ccc(Cl)cc4)CC3)cc12.
What is the InChIKey of [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone?
The InChIKey is YMUOIHXNQKUXSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-13(2)19-18-11-16(12-24-21(18)29-25-19)22(28)26-9-7-15(8-10-26)20(27)14-3-5-17(23)6-4-14/h3-6,11-13,15,20,27H,7-10H2,1-2H3/t20-/m0/s1.
What are the key properties of [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone?
[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone has a molecular weight of 413.91 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 99805993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).