[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride

C20H26ClN3O3 — CID 171709068

IUPAC[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
SMILESCl.N[C@H]1C[C@H](C(=O)N2CCc3oc(CCc4ccccc4)nc3C2)C[C@@H]1O
InChIInChI=1S/C20H25N3O3.ClH/c21-15-10-14(11-17(15)24)20(25)23-9-8-18-16(12-23)22-19(26-18)7-6-13-4-2-1-3-5-13;/h1-5,14-15,17,24H,6-12,21H2;1H/t14-,15-,17-;/m0./s1
InChIKeyKUOJUPZYWXMZKD-HAGMFFOZSA-N
MW391.90 g/mol
LogP1.86
Rot. Bonds4

About [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride

[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride (PubChem CID 171709068) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
PubChem CID171709068
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
SMILESCl.N[C@H]1C[C@H](C(=O)N2CCc3oc(CCc4ccccc4)nc3C2)C[C@@H]1O
InChIInChI=1S/C20H25N3O3.ClH/c21-15-10-14(11-17(15)24)20(25)23-9-8-18-16(12-23)22-19(26-18)7-6-13-4-2-1-3-5-13;/h1-5,14-15,17,24H,6-12,21H2;1H/t14-,15-,17-;/m0./s1
InChIKeyKUOJUPZYWXMZKD-HAGMFFOZSA-N
XLogP1.86
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170505005
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504699
(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170503250
1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169415488
(2S)-2-amino-3-hydroxy-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 171910348
[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 170508885
1-[4-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]piperidin-1-yl]ethanone
CID 169413357
(2-chloro-6-fluorophenyl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421733
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 170512212
3-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridazin-6-one
CID 169411090
[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 170503368
1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 170511993

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride (CID 171709068) is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The canonical SMILES for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride is Cl.N[C@H]1C[C@H](C(=O)N2CCc3oc(CCc4ccccc4)nc3C2)C[C@@H]1O.
What is the InChIKey of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The InChIKey is KUOJUPZYWXMZKD-HAGMFFOZSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c21-15-10-14(11-17(15)24)20(25)23-9-8-18-16(12-23)22-19(26-18)7-6-13-4-2-1-3-5-13;/h1-5,14-15,17,24H,6-12,21H2;1H/t14-,15-,17-;/m0./s1.
What are the key properties of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride is sourced from PubChem (CID 171709068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).