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

C22H29N3O3 — CID 170502315

IUPAC[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
SMILESCCCO[C@@H]1C[C@@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)CC[C@H]1N
InChIInChI=1S/C22H29N3O3/c1-2-12-27-20-13-16(8-9-17(20)23)22(26)25-11-10-19-18(14-25)24-21(28-19)15-6-4-3-5-7-15/h3-7,16-17,20H,2,8-14,23H2,1H3/t16-,17+,20+/m0/s1
InChIKeyZNHMLMPDLQNTJQ-SQGPQFPESA-N
MW383.49 g/mol
LogP3.15
Rot. Bonds5

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

[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 170502315) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID170502315
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
SMILESCCCO[C@@H]1C[C@@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)CC[C@H]1N
InChIInChI=1S/C22H29N3O3/c1-2-12-27-20-13-16(8-9-17(20)23)22(26)25-11-10-19-18(14-25)24-21(28-19)15-6-4-3-5-7-15/h3-7,16-17,20H,2,8-14,23H2,1H3/t16-,17+,20+/m0/s1
InChIKeyZNHMLMPDLQNTJQ-SQGPQFPESA-N
XLogP3.15
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone 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
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
[(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-methyl-5-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-2-one
CID 169419842
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170503658
oxolan-2-yl-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413850
2-[3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-1-yl]acetamide
CID 169422021
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
CID 171710794
[1-(2-hydroxyethyl)piperidin-3-yl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170503407
2-(cyclopropylamino)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 170504582
3-methylsulfonyl-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 170502048
(6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride
CID 171713299

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [(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) is [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone is CCCO[C@@H]1C[C@@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)CC[C@H]1N.
What is the InChIKey of [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is ZNHMLMPDLQNTJQ-SQGPQFPESA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-12-27-20-13-16(8-9-17(20)23)22(26)25-11-10-19-18(14-25)24-21(28-19)15-6-4-3-5-7-15/h3-7,16-17,20H,2,8-14,23H2,1H3/t16-,17+,20+/m0/s1.
What are the key properties of [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 383.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 170502315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).