3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol

C41H58N2O2 — CID 91174444

IUPAC3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol
SMILESCCC1C=NCCC2=C1CCC(C)=C(CCC(CCO)CCCO)CCC/C2=N\Cc1ccc(C2=CC=CC=CCC2C)cc1
InChIInChI=1S/C41H58N2O2/c1-4-35-30-42-26-24-40-39(35)23-16-31(2)36(20-17-33(25-28-45)12-10-27-44)13-9-15-41(40)43-29-34-18-21-37(22-19-34)38-14-8-6-5-7-11-32(38)3/h5-8,14,18-19,21-22,30,32-33,35,44-45H,4,9-13,15-17,20,23-29H2,1-3H3/b7-5?,8-6?,36-31?,38-14?,43-41+
InChIKeyCUARJLIWXMKJHI-IPRSNAOBSA-N
MW610.93 g/mol
LogP9.79
Rot. Bonds12

About 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol

3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol (PubChem CID 91174444) has the molecular formula C41H58N2O2 and a molecular weight of 610.93 g/mol. Its IUPAC name is 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol.

Molecular Properties

Compound Name3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol
PubChem CID91174444
Molecular FormulaC41H58N2O2
Molecular Weight610.93 g/mol
Exact Mass610.45
IUPAC Name3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol
SMILESCCC1C=NCCC2=C1CCC(C)=C(CCC(CCO)CCCO)CCC/C2=N\Cc1ccc(C2=CC=CC=CCC2C)cc1
InChIInChI=1S/C41H58N2O2/c1-4-35-30-42-26-24-40-39(35)23-16-31(2)36(20-17-33(25-28-45)12-10-27-44)13-9-15-41(40)43-29-34-18-21-37(22-19-34)38-14-8-6-5-7-11-32(38)3/h5-8,14,18-19,21-22,30,32-33,35,44-45H,4,9-13,15-17,20,23-29H2,1-3H3/b7-5?,8-6?,36-31?,38-14?,43-41+
InChIKeyCUARJLIWXMKJHI-IPRSNAOBSA-N
XLogP9.79
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol with MolForge

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Related Compounds

3-[4-[1-[[(Z)-2-ethylbut-2-enylidene]amino]ethenyl]-3-fluorophenyl]propan-1-ol
CID 143733259
2-[[4-(1-Amino-3-methyliminoprop-1-enyl)phenyl]methyl]propane-1,3-diol
CID 173699101

Frequently Asked Questions

What is the IUPAC name of 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol?
The IUPAC name of 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol (CID 91174444) is 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol.
What is the SMILES notation for 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol?
The canonical SMILES for 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol is CCC1C=NCCC2=C1CCC(C)=C(CCC(CCO)CCCO)CCC/C2=N\Cc1ccc(C2=CC=CC=CCC2C)cc1.
What is the InChIKey of 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol?
The InChIKey is CUARJLIWXMKJHI-IPRSNAOBSA-N. The full InChI is InChI=1S/C41H58N2O2/c1-4-35-30-42-26-24-40-39(35)23-16-31(2)36(20-17-33(25-28-45)12-10-27-44)13-9-15-41(40)43-29-34-18-21-37(22-19-34)38-14-8-6-5-7-11-32(38)3/h5-8,14,18-19,21-22,30,32-33,35,44-45H,4,9-13,15-17,20,23-29H2,1-3H3/b7-5?,8-6?,36-31?,38-14?,43-41+.
What are the key properties of 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol?
3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol has a molecular weight of 610.93 g/mol, XLogP of 9.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[15-ethyl-4-methyl-9-[[4-(8-methylcycloocta-1,3,5-trien-1-yl)phenyl]methylimino]-13-azabicyclo[8.5.0]pentadeca-1(10),4,13-trien-5-yl]ethyl]hexane-1,6-diol is sourced from PubChem (CID 91174444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).