[(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

C27H35N3O2 — CID 154808917

IUPAC[(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
SMILESCOCCn1c(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc2ccccc21
InChIInChI=1S/C27H35N3O2/c1-32-14-13-29-24-10-3-2-7-19(24)17-25(29)27(31)30-12-6-8-20-15-21-16-22(26(20)30)18-28-11-5-4-9-23(21)28/h2-3,7,10,15,17,21-23,26H,4-6,8-9,11-14,16,18H2,1H3/t21-,22+,23-,26-/m1/s1
InChIKeyBKDVITVGXLIYEZ-ZGXDEKTJSA-N
MW433.60 g/mol
LogP4.32
Rot. Bonds4

About [(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

[(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 (PubChem CID 154808917) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 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]-[1-(2-methoxyethyl)indol-2-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]-[1-(2-methoxyethyl)indol-2-yl]methanone
PubChem CID154808917
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name[(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
SMILESCOCCn1c(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc2ccccc21
InChIInChI=1S/C27H35N3O2/c1-32-14-13-29-24-10-3-2-7-19(24)17-25(29)27(31)30-12-6-8-20-15-21-16-22(26(20)30)18-28-11-5-4-9-23(21)28/h2-3,7,10,15,17,21-23,26H,4-6,8-9,11-14,16,18H2,1H3/t21-,22+,23-,26-/m1/s1
InChIKeyBKDVITVGXLIYEZ-ZGXDEKTJSA-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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
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,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-[(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,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
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-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(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

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]-[1-(2-methoxyethyl)indol-2-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]-[1-(2-methoxyethyl)indol-2-yl]methanone (CID 154808917) is [(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.
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]-[1-(2-methoxyethyl)indol-2-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]-[1-(2-methoxyethyl)indol-2-yl]methanone is COCCn1c(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc2ccccc21.
What is the InChIKey of [(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?
The InChIKey is BKDVITVGXLIYEZ-ZGXDEKTJSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-32-14-13-29-24-10-3-2-7-19(24)17-25(29)27(31)30-12-6-8-20-15-21-16-22(26(20)30)18-28-11-5-4-9-23(21)28/h2-3,7,10,15,17,21-23,26H,4-6,8-9,11-14,16,18H2,1H3/t21-,22+,23-,26-/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]-[1-(2-methoxyethyl)indol-2-yl]methanone?
[(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 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,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 is sourced from PubChem (CID 154808917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).