1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone

C19H27N3O3 — CID 97477272

IUPAC1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone
SMILESCc1nnc(C[C@@H]2OC[C@H]3CN(C(=O)CC4=CCCCC4)CC[C@H]32)o1
InChIInChI=1S/C19H27N3O3/c1-13-20-21-18(25-13)10-17-16-7-8-22(11-15(16)12-24-17)19(23)9-14-5-3-2-4-6-14/h5,15-17H,2-4,6-12H2,1H3/t15-,16-,17+/m1/s1
InChIKeyOPEQSTNNPLBVMD-ZACQAIPSSA-N
MW345.44 g/mol
LogP2.67
Rot. Bonds4

About 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone

1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone (PubChem CID 97477272) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone
PubChem CID97477272
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone
SMILESCc1nnc(C[C@@H]2OC[C@H]3CN(C(=O)CC4=CCCCC4)CC[C@H]32)o1
InChIInChI=1S/C19H27N3O3/c1-13-20-21-18(25-13)10-17-16-7-8-22(11-15(16)12-24-17)19(23)9-14-5-3-2-4-6-14/h5,15-17H,2-4,6-12H2,1H3/t15-,16-,17+/m1/s1
InChIKeyOPEQSTNNPLBVMD-ZACQAIPSSA-N
XLogP2.67
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone with MolForge

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Related Compounds

(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97476330
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 63563096
1-[(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone
CID 124813156
(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81126342
(1S,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97476603
(1R,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475854
methyl 4-[2-(cyclohexen-1-yl)acetyl]morpholine-2-carboxylate
CID 78947765
1-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129490005
2-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methylamino]acetic acid
CID 106813470
propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate
CID 129398630
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 126466227
N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 97461824

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone?
The IUPAC name of 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone (CID 97477272) is 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone is Cc1nnc(C[C@@H]2OC[C@H]3CN(C(=O)CC4=CCCCC4)CC[C@H]32)o1.
What is the InChIKey of 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone?
The InChIKey is OPEQSTNNPLBVMD-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-20-21-18(25-13)10-17-16-7-8-22(11-15(16)12-24-17)19(23)9-14-5-3-2-4-6-14/h5,15-17H,2-4,6-12H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone?
1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone has a molecular weight of 345.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 97477272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).