(1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

C20H28N4O4 — CID 170502391

IUPAC(1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCC(C)c1nc2c(o1)CCN(C(=O)[C@H]1[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]14)O3)C2
InChIInChI=1S/C20H28N4O4/c1-11(2)17-22-12-9-23(7-4-13(12)27-17)18(25)15-14-3-5-20(28-14)10-24(8-6-21)19(26)16(15)20/h11,14-16H,3-10,21H2,1-2H3/t14-,15-,16+,20-/m0/s1
InChIKeyLLHLJFDEQGGBKN-MFCZKXCZSA-N
MW388.47 g/mol
LogP0.65
Rot. Bonds4

About (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

(1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (PubChem CID 170502391) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
PubChem CID170502391
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCC(C)c1nc2c(o1)CCN(C(=O)[C@H]1[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]14)O3)C2
InChIInChI=1S/C20H28N4O4/c1-11(2)17-22-12-9-23(7-4-13(12)27-17)18(25)15-14-3-5-20(28-14)10-24(8-6-21)19(26)16(15)20/h11,14-16H,3-10,21H2,1-2H3/t14-,15-,16+,20-/m0/s1
InChIKeyLLHLJFDEQGGBKN-MFCZKXCZSA-N
XLogP0.65
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one with MolForge

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Related Compounds

(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
CID 56752338
1-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 169410768
(1-aminocyclopentyl)-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170505691
(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
CID 118763186
(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
CID 74231247
(2,6-dimethyl-4-pyridinyl)-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504287
(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 124780751
(1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride
CID 154912435
2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170507258
(3-chloro-4-pyridinyl)-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169421958
6-fluoro-4-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 169416169
5-methyl-1-[2-oxo-2-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]pyrimidine-2,4-dione
CID 170510152

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (CID 170502391) is (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.
What is the SMILES notation for (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The canonical SMILES for (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is CC(C)c1nc2c(o1)CCN(C(=O)[C@H]1[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]14)O3)C2.
What is the InChIKey of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The InChIKey is LLHLJFDEQGGBKN-MFCZKXCZSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-11(2)17-22-12-9-23(7-4-13(12)27-17)18(25)15-14-3-5-20(28-14)10-24(8-6-21)19(26)16(15)20/h11,14-16H,3-10,21H2,1-2H3/t14-,15-,16+,20-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
(1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one has a molecular weight of 388.47 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is sourced from PubChem (CID 170502391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).