(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride

C22H30ClN3O2 — CID 171710126

IUPAC(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)c1ccc(C3CCNCC3)cc1)C2.Cl
InChIInChI=1S/C22H29N3O2.ClH/c1-22(2,3)21-24-18-14-25(13-10-19(18)27-21)20(26)17-6-4-15(5-7-17)16-8-11-23-12-9-16;/h4-7,16,23H,8-14H2,1-3H3;1H
InChIKeyPEYUTMYXAZUYKR-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.06
Rot. Bonds2

About (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride

(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride (PubChem CID 171710126) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride
PubChem CID171710126
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)c1ccc(C3CCNCC3)cc1)C2.Cl
InChIInChI=1S/C22H29N3O2.ClH/c1-22(2,3)21-24-18-14-25(13-10-19(18)27-21)20(26)17-6-4-15(5-7-17)16-8-11-23-12-9-16;/h4-7,16,23H,8-14H2,1-3H3;1H
InChIKeyPEYUTMYXAZUYKR-UHFFFAOYSA-N
XLogP4.06
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 169422318
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-pyrimidin-5-ylmethanone
CID 169411802
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[1-(pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 170511079
4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-6-methyl-1H-pyridin-2-one
CID 170502822
1-[3-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)phenyl]imidazolidin-2-one
CID 170508919
3-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-4-methyl-1-(piperidin-3-ylmethyl)pyridin-2-one;dihydrochloride
CID 172913399
4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-2-one
CID 170502297
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(3-methyl-2-pyridinyl)methanone
CID 169417212
4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3-dihydroinden-1-one
CID 169417300
[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-[4-(oxolan-3-yl)phenyl]methanone
CID 170505748
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(5-methyl-1H-indol-2-yl)methanone
CID 169420822
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(2-pyrazol-1-ylphenyl)methanone
CID 169419530

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride?
The IUPAC name of (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride (CID 171710126) is (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride.
What is the SMILES notation for (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride?
The canonical SMILES for (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride is CC(C)(C)c1nc2c(o1)CCN(C(=O)c1ccc(C3CCNCC3)cc1)C2.Cl.
What is the InChIKey of (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride?
The InChIKey is PEYUTMYXAZUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.ClH/c1-22(2,3)21-24-18-14-25(13-10-19(18)27-21)20(26)17-6-4-15(5-7-17)16-8-11-23-12-9-16;/h4-7,16,23H,8-14H2,1-3H3;1H.
What are the key properties of (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride?
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(4-piperidin-4-ylphenyl)methanone;hydrochloride is sourced from PubChem (CID 171710126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).