1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C25H31N5O2 — CID 171153890

IUPAC1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccncc2)no1)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H31N5O2/c31-23(7-6-22-27-25(28-32-22)17-8-10-26-11-9-17)30-13-3-4-18-14-19-15-20(24(18)30)16-29-12-2-1-5-21(19)29/h8-11,14,19-21,24H,1-7,12-13,15-16H2/t19?,20?,21-,24-/m1/s1
InChIKeyWQOFROOHJBTXFK-XLYGXDRMSA-N
MW433.56 g/mol
LogP3.49
Rot. Bonds4

About 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 171153890) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID171153890
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccncc2)no1)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H31N5O2/c31-23(7-6-22-27-25(28-32-22)17-8-10-26-11-9-17)30-13-3-4-18-14-19-15-20(24(18)30)16-29-12-2-1-5-21(19)29/h8-11,14,19-21,24H,1-7,12-13,15-16H2/t19?,20?,21-,24-/m1/s1
InChIKeyWQOFROOHJBTXFK-XLYGXDRMSA-N
XLogP3.49
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one with MolForge

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Related Compounds

1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124939409
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 163091874
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119467189
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 146032434
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119435405
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
2-[4-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135639757
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 154808903
2-[3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 126418142
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 146034854

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 171153890) is 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2ccncc2)no1)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is WQOFROOHJBTXFK-XLYGXDRMSA-N. The full InChI is InChI=1S/C25H31N5O2/c31-23(7-6-22-27-25(28-32-22)17-8-10-26-11-9-17)30-13-3-4-18-14-19-15-20(24(18)30)16-29-12-2-1-5-21(19)29/h8-11,14,19-21,24H,1-7,12-13,15-16H2/t19?,20?,21-,24-/m1/s1.
What are the key properties of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 433.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 171153890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).