1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone

C28H36N4O2 — CID 124939010

IUPAC1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCOc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1
InChIInChI=1S/C28H36N4O2/c1-18-24(27(30-29-18)19-8-10-23(34-2)11-9-19)16-26(33)32-13-5-6-20-14-21-15-22(28(20)32)17-31-12-4-3-7-25(21)31/h8-11,14,21-22,25,28H,3-7,12-13,15-17H2,1-2H3,(H,29,30)/t21-,22+,25+,28+/m0/s1
InChIKeyCJSFTDVMBWLYJX-MSASXPPRSA-N
MW460.62 g/mol
LogP4.36
Rot. Bonds4

About 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone

1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone (PubChem CID 124939010) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
PubChem CID124939010
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCOc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1
InChIInChI=1S/C28H36N4O2/c1-18-24(27(30-29-18)19-8-10-23(34-2)11-9-19)16-26(33)32-13-5-6-20-14-21-15-22(28(20)32)17-31-12-4-3-7-25(21)31/h8-11,14,21-22,25,28H,3-7,12-13,15-17H2,1-2H3,(H,29,30)/t21-,22+,25+,28+/m0/s1
InChIKeyCJSFTDVMBWLYJX-MSASXPPRSA-N
XLogP4.36
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone with MolForge

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Related Compounds

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
5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 135639766
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(5-methoxyindol-1-yl)propan-1-one
CID 171152687
2-(1,3-benzodioxol-5-yloxy)-1-[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 124939373
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
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
CID 99885352
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone (CID 124939010) is 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone is COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1.
What is the InChIKey of 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The InChIKey is CJSFTDVMBWLYJX-MSASXPPRSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-18-24(27(30-29-18)19-8-10-23(34-2)11-9-19)16-26(33)32-13-5-6-20-14-21-15-22(28(20)32)17-31-12-4-3-7-25(21)31/h8-11,14,21-22,25,28H,3-7,12-13,15-17H2,1-2H3,(H,29,30)/t21-,22+,25+,28+/m0/s1.
What are the key properties of 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone has a molecular weight of 460.62 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 124939010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).