[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone

C21H26N6O — CID 154808981

IUPAC[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
SMILESO=C(c1ccc2nnnn2c1)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C21H26N6O/c28-21(15-6-7-19-22-23-24-27(19)13-15)26-9-3-4-14-10-16-11-17(20(14)26)12-25-8-2-1-5-18(16)25/h6-7,10,13,16-18,20H,1-5,8-9,11-12H2/t16-,17+,18-,20-/m1/s1
InChIKeyXNUWCFZIUXMXTG-AJYBTWMASA-N
MW378.48 g/mol
LogP2.16
Rot. Bonds1

About [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone

[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone (PubChem CID 154808981) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
PubChem CID154808981
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
SMILESO=C(c1ccc2nnnn2c1)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C21H26N6O/c28-21(15-6-7-19-22-23-24-27(19)13-15)26-9-3-4-14-10-16-11-17(20(14)26)12-25-8-2-1-5-18(16)25/h6-7,10,13,16-18,20H,1-5,8-9,11-12H2/t16-,17+,18-,20-/m1/s1
InChIKeyXNUWCFZIUXMXTG-AJYBTWMASA-N
XLogP2.16
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone with MolForge

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Related Compounds

[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 154808873
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 171152581
[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 124875804
3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl-(1-propan-2-ylindol-6-yl)methanone
CID 163059596
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone
CID 110206536
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 135638027
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
The IUPAC name of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone (CID 154808981) is [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone.
What is the SMILES notation for [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
The canonical SMILES for [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone is O=C(c1ccc2nnnn2c1)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
The InChIKey is XNUWCFZIUXMXTG-AJYBTWMASA-N. The full InChI is InChI=1S/C21H26N6O/c28-21(15-6-7-19-22-23-24-27(19)13-15)26-9-3-4-14-10-16-11-17(20(14)26)12-25-8-2-1-5-18(16)25/h6-7,10,13,16-18,20H,1-5,8-9,11-12H2/t16-,17+,18-,20-/m1/s1.
What are the key properties of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone has a molecular weight of 378.48 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone is sourced from PubChem (CID 154808981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).