N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

C21H29N3O4 — CID 171150651

IUPACN-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCC=CCCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cc(C)on3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H29N3O4/c1-3-4-5-6-7-19(25)24-12-16-15(18-8-9-21(16,13-24)27-18)11-22-20(26)17-10-14(2)28-23-17/h3-4,10,15-16,18H,5-9,11-13H2,1-2H3,(H,22,26)/t15-,16+,18+,21+/m0/s1
InChIKeyRFQISSAPKUHCPF-LTVCHDBBSA-N
MW387.48 g/mol
LogP2.47
Rot. Bonds7

About N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 171150651) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID171150651
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCC=CCCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cc(C)on3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H29N3O4/c1-3-4-5-6-7-19(25)24-12-16-15(18-8-9-21(16,13-24)27-18)11-22-20(26)17-10-14(2)28-23-17/h3-4,10,15-16,18H,5-9,11-13H2,1-2H3,(H,22,26)/t15-,16+,18+,21+/m0/s1
InChIKeyRFQISSAPKUHCPF-LTVCHDBBSA-N
XLogP2.47
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

5-methyl-N-[[(1S,5S,6R,7R)-3-[(5-propylfuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 155508389
N-[[(1S,5S,6R,7R)-3-[(E)-but-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 154821843
N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 135092398
(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
CID 154819502
N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
CID 155503191
formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide
CID 171339730
5-ethyl-N-[[(1S,5S,6R,7R)-3-[(5-ethylthiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 155491427
N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide
CID 155498216
N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid
CID 171338650
5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155492898
N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
CID 171150724
N-[[(1S,5S,6R,7R)-3-(4-methylpentanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
CID 155498772

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 171150651) is N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is CC=CCCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cc(C)on3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is RFQISSAPKUHCPF-LTVCHDBBSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-4-5-6-7-19(25)24-12-16-15(18-8-9-21(16,13-24)27-18)11-22-20(26)17-10-14(2)28-23-17/h3-4,10,15-16,18H,5-9,11-13H2,1-2H3,(H,22,26)/t15-,16+,18+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 171150651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).