1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone

C24H30N6O — CID 135638027

IUPAC1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnnn1)N1CCCC2=CC3CC(CN4CCCCC34)C21
InChIInChI=1S/C24H30N6O/c31-24(23(30-16-25-26-27-30)17-7-2-1-3-8-17)29-12-6-9-18-13-19-14-20(22(18)29)15-28-11-5-4-10-21(19)28/h1-3,7-8,13,16,19-23H,4-6,9-12,14-15H2
InChIKeyDBNXODGUIPCCQD-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.68
Rot. Bonds3

About 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone

1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone (PubChem CID 135638027) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
PubChem CID135638027
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnnn1)N1CCCC2=CC3CC(CN4CCCCC34)C21
InChIInChI=1S/C24H30N6O/c31-24(23(30-16-25-26-27-30)17-7-2-1-3-8-17)29-12-6-9-18-13-19-14-20(22(18)29)15-28-11-5-4-10-21(19)28/h1-3,7-8,13,16,19-23H,4-6,9-12,14-15H2
InChIKeyDBNXODGUIPCCQD-UHFFFAOYSA-N
XLogP2.68
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate
CID 99962839
[(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
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[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
(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
[(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
4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 154808901
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
CID 102564474
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803

Frequently Asked Questions

What is the IUPAC name of 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 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) is 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone is O=C(C(c1ccccc1)n1cnnn1)N1CCCC2=CC3CC(CN4CCCCC34)C21.
What is the InChIKey of 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
The InChIKey is DBNXODGUIPCCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c31-24(23(30-16-25-26-27-30)17-7-2-1-3-8-17)29-12-6-9-18-13-19-14-20(22(18)29)15-28-11-5-4-10-21(19)28/h1-3,7-8,13,16,19-23H,4-6,9-12,14-15H2.
What are the key properties of 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone has a molecular weight of 418.55 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 135638027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).