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

C24H33N3O3 — CID 170505005

IUPAC[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCCCO[C@@H]1CC[C@H](C(=O)N2CCc3oc(CCc4ccccc4)nc3C2)C[C@H]1N
InChIInChI=1S/C24H33N3O3/c1-2-14-29-21-10-9-18(15-19(21)25)24(28)27-13-12-22-20(16-27)26-23(30-22)11-8-17-6-4-3-5-7-17/h3-7,18-19,21H,2,8-16,25H2,1H3/t18-,19+,21+/m0/s1
InChIKeyCYCDXIFNMHYHSM-QKNQBKEWSA-N
MW411.55 g/mol
LogP3.27
Rot. Bonds7

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

[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 170505005) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID170505005
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCCCO[C@@H]1CC[C@H](C(=O)N2CCc3oc(CCc4ccccc4)nc3C2)C[C@H]1N
InChIInChI=1S/C24H33N3O3/c1-2-14-29-21-10-9-18(15-19(21)25)24(28)27-13-12-22-20(16-27)26-23(30-22)11-8-17-6-4-3-5-7-17/h3-7,18-19,21H,2,8-16,25H2,1H3/t18-,19+,21+/m0/s1
InChIKeyCYCDXIFNMHYHSM-QKNQBKEWSA-N
XLogP3.27
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(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
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502315
(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
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
(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
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170506980
cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate
CID 170509621
[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
4-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 170512642
[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
5-methyl-1-[2-oxo-2-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethyl]pyrimidine-2,4-dione
CID 170506474

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [(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) is [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is CCCO[C@@H]1CC[C@H](C(=O)N2CCc3oc(CCc4ccccc4)nc3C2)C[C@H]1N.
What is the InChIKey of [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is CYCDXIFNMHYHSM-QKNQBKEWSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-2-14-29-21-10-9-18(15-19(21)25)24(28)27-13-12-22-20(16-27)26-23(30-22)11-8-17-6-4-3-5-7-17/h3-7,18-19,21H,2,8-16,25H2,1H3/t18-,19+,21+/m0/s1.
What are the key properties of [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 411.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 170505005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).