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

C27H35N3O2 — CID 171152687

IUPAC1-[(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
SMILESCOc1ccc2c(ccn2CCC(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C27H35N3O2/c1-32-23-7-8-25-19(17-23)9-13-28(25)14-10-26(31)30-12-4-5-20-15-21-16-22(27(20)30)18-29-11-3-2-6-24(21)29/h7-9,13,15,17,21-22,24,27H,2-6,10-12,14,16,18H2,1H3/t21?,22?,24-,27-/m1/s1
InChIKeyHYOQKVKXBAYWJG-GJXNIHAHSA-N
MW433.60 g/mol
LogP4.46
Rot. Bonds4

About 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

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 (PubChem CID 171152687) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 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-(5-methoxyindol-1-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-(5-methoxyindol-1-yl)propan-1-one
PubChem CID171152687
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name1-[(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
SMILESCOc1ccc2c(ccn2CCC(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C27H35N3O2/c1-32-23-7-8-25-19(17-23)9-13-28(25)14-10-26(31)30-12-4-5-20-15-21-16-22(27(20)30)18-29-11-3-2-6-24(21)29/h7-9,13,15,17,21-22,24,27H,2-6,10-12,14,16,18H2,1H3/t21?,22?,24-,27-/m1/s1
InChIKeyHYOQKVKXBAYWJG-GJXNIHAHSA-N
XLogP4.46
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-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-indol-1-ylpropan-1-one
CID 171152685
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065
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-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 124939010
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 154808921
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
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
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
CID 110207022
[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 124938983
1-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1-methylindol-3-yl)butan-1-one
CID 131665243
(1S,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 135639483

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-(5-methoxyindol-1-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-(5-methoxyindol-1-yl)propan-1-one (CID 171152687) is 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.
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-(5-methoxyindol-1-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-(5-methoxyindol-1-yl)propan-1-one is COc1ccc2c(ccn2CCC(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1.
What is the InChIKey of 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?
The InChIKey is HYOQKVKXBAYWJG-GJXNIHAHSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-32-23-7-8-25-19(17-23)9-13-28(25)14-10-26(31)30-12-4-5-20-15-21-16-22(27(20)30)18-29-11-3-2-6-24(21)29/h7-9,13,15,17,21-22,24,27H,2-6,10-12,14,16,18H2,1H3/t21?,22?,24-,27-/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-(5-methoxyindol-1-yl)propan-1-one?
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 has a molecular weight of 433.60 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(5-methoxyindol-1-yl)propan-1-one is sourced from PubChem (CID 171152687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).