2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone

C25H27NO2 — CID 122207502

IUPAC2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone
SMILESCC1=C[C@@H](C)C(CC(=O)N2OC3(C)c4ccccc4C2(C)c2ccccc23)C1
InChIInChI=1S/C25H27NO2/c1-16-13-17(2)18(14-16)15-23(27)26-24(3)19-9-5-7-11-21(19)25(4,28-26)22-12-8-6-10-20(22)24/h5-13,17-18H,14-15H2,1-4H3/t17-,18?,24?,25?/m1/s1
InChIKeyXHHRICCGCVBRKU-ZLPYJARSSA-N
MW373.50 g/mol
LogP5.29
Rot. Bonds2

About 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone

2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone (PubChem CID 122207502) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone
PubChem CID122207502
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone
SMILESCC1=C[C@@H](C)C(CC(=O)N2OC3(C)c4ccccc4C2(C)c2ccccc23)C1
InChIInChI=1S/C25H27NO2/c1-16-13-17(2)18(14-16)15-23(27)26-24(3)19-9-5-7-11-21(19)25(4,28-26)22-12-8-6-10-20(22)24/h5-13,17-18H,14-15H2,1-4H3/t17-,18?,24?,25?/m1/s1
InChIKeyXHHRICCGCVBRKU-ZLPYJARSSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone?
The IUPAC name of 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone (CID 122207502) is 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone?
The canonical SMILES for 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone is CC1=C[C@@H](C)C(CC(=O)N2OC3(C)c4ccccc4C2(C)c2ccccc23)C1.
What is the InChIKey of 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone?
The InChIKey is XHHRICCGCVBRKU-ZLPYJARSSA-N. The full InChI is InChI=1S/C25H27NO2/c1-16-13-17(2)18(14-16)15-23(27)26-24(3)19-9-5-7-11-21(19)25(4,28-26)22-12-8-6-10-20(22)24/h5-13,17-18H,14-15H2,1-4H3/t17-,18?,24?,25?/m1/s1.
What are the key properties of 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone?
2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone has a molecular weight of 373.50 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,4-dimethylcyclopent-3-en-1-yl]-1-(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)ethanone is sourced from PubChem (CID 122207502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).