[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone

C27H35N3O2 — CID 110207022

IUPAC[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
SMILESCOCCn1ccc2c(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCCC56)C43)cccc21
InChIInChI=1S/C27H35N3O2/c1-32-15-14-28-13-10-22-23(7-4-9-25(22)28)27(31)30-12-5-6-19-16-20-17-21(26(19)30)18-29-11-3-2-8-24(20)29/h4,7,9-10,13,16,20-21,24,26H,2-3,5-6,8,11-12,14-15,17-18H2,1H3/t20-,21-,24?,26?/m0/s1
InChIKeyWPYRGFYFQPALLS-AIOHXMOCSA-N
MW433.60 g/mol
LogP4.32
Rot. Bonds4

About [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone

[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone (PubChem CID 110207022) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
PubChem CID110207022
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
SMILESCOCCn1ccc2c(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCCC56)C43)cccc21
InChIInChI=1S/C27H35N3O2/c1-32-15-14-28-13-10-22-23(7-4-9-25(22)28)27(31)30-12-5-6-19-16-20-17-21(26(19)30)18-29-11-3-2-8-24(20)29/h4,7,9-10,13,16,20-21,24,26H,2-3,5-6,8,11-12,14-15,17-18H2,1H3/t20-,21-,24?,26?/m0/s1
InChIKeyWPYRGFYFQPALLS-AIOHXMOCSA-N
XLogP4.32
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 ≤ 54.32
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

[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 154808917
[(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-[(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
2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152679
N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 126418059
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone
CID 171152996
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
3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one
CID 124939207
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
[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
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

Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone?
The IUPAC name of [(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) is [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone.
What is the SMILES notation for [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone?
The canonical SMILES for [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone is COCCn1ccc2c(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCCC56)C43)cccc21.
What is the InChIKey of [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone?
The InChIKey is WPYRGFYFQPALLS-AIOHXMOCSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-32-15-14-28-13-10-22-23(7-4-9-25(22)28)27(31)30-12-5-6-19-16-20-17-21(26(19)30)18-29-11-3-2-8-24(20)29/h4,7,9-10,13,16,20-21,24,26H,2-3,5-6,8,11-12,14-15,17-18H2,1H3/t20-,21-,24?,26?/m0/s1.
What are the key properties of [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone?
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone has a molecular weight of 433.60 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone is sourced from PubChem (CID 110207022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).