4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane

C29H45NO — CID 91438768

IUPAC4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane
SMILESC=C(C)CCC1CCC(=CCN2CCCC(CC3=C(OC)C=CC=CC3C)CC2)CC1
InChIInChI=1S/C29H45NO/c1-23(2)11-12-25-13-15-26(16-14-25)17-20-30-19-7-9-27(18-21-30)22-28-24(3)8-5-6-10-29(28)31-4/h5-6,8,10,17,24-25,27H,1,7,9,11-16,18-22H2,2-4H3/b26-17-
InChIKeyRSEIMALDCXYVBU-ONUIUJJFSA-N
MW423.69 g/mol
LogP7.61
Rot. Bonds8

About 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane

4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane (PubChem CID 91438768) has the molecular formula C29H45NO and a molecular weight of 423.69 g/mol. Its IUPAC name is 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane.

Molecular Properties

Compound Name4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane
PubChem CID91438768
Molecular FormulaC29H45NO
Molecular Weight423.69 g/mol
Exact Mass423.35
IUPAC Name4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane
SMILESC=C(C)CCC1CCC(=CCN2CCCC(CC3=C(OC)C=CC=CC3C)CC2)CC1
InChIInChI=1S/C29H45NO/c1-23(2)11-12-25-13-15-26(16-14-25)17-20-30-19-7-9-27(18-21-30)22-28-24(3)8-5-6-10-29(28)31-4/h5-6,8,10,17,24-25,27H,1,7,9,11-16,18-22H2,2-4H3/b26-17-
InChIKeyRSEIMALDCXYVBU-ONUIUJJFSA-N
XLogP7.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane?
The IUPAC name of 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane (CID 91438768) is 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane.
What is the SMILES notation for 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane?
The canonical SMILES for 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane is C=C(C)CCC1CCC(=CCN2CCCC(CC3=C(OC)C=CC=CC3C)CC2)CC1.
What is the InChIKey of 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane?
The InChIKey is RSEIMALDCXYVBU-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H45NO/c1-23(2)11-12-25-13-15-26(16-14-25)17-20-30-19-7-9-27(18-21-30)22-28-24(3)8-5-6-10-29(28)31-4/h5-6,8,10,17,24-25,27H,1,7,9,11-16,18-22H2,2-4H3/b26-17-.
What are the key properties of 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane?
4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane has a molecular weight of 423.69 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane is sourced from PubChem (CID 91438768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).