ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol

C32H44N2O2 — CID 145187078

IUPACethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol
SMILESCC.OC1CN(C2CCC3CC4=CCC5C(c6ccc7ccncc7c6)CCC5[C@@]4(O)CCC3C2)C1
InChIInChI=1S/C30H38N2O2.C2H6/c33-26-17-32(18-26)25-5-3-20-14-24-4-6-28-27(22-2-1-19-10-12-31-16-23(19)13-22)7-8-29(28)30(24,34)11-9-21(20)15-25;1-2/h1-2,4,10,12-13,16,20-21,25-29,33-34H,3,5-9,11,14-15,17-18H2;1-2H3/t20?,21?,25?,27?,28?,29?,30-;/m1./s1
InChIKeyKDEJKTWGIHQGMZ-GTJQSRATSA-N
MW488.72 g/mol
LogP6.08
Rot. Bonds2

About ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol

ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol (PubChem CID 145187078) has the molecular formula C32H44N2O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol.

Molecular Properties

Compound Nameethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol
PubChem CID145187078
Molecular FormulaC32H44N2O2
Molecular Weight488.72 g/mol
Exact Mass488.34
IUPAC Nameethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol
SMILESCC.OC1CN(C2CCC3CC4=CCC5C(c6ccc7ccncc7c6)CCC5[C@@]4(O)CCC3C2)C1
InChIInChI=1S/C30H38N2O2.C2H6/c33-26-17-32(18-26)25-5-3-20-14-24-4-6-28-27(22-2-1-19-10-12-31-16-23(19)13-22)7-8-29(28)30(24,34)11-9-21(20)15-25;1-2/h1-2,4,10,12-13,16,20-21,25-29,33-34H,3,5-9,11,14-15,17-18H2;1-2H3/t20?,21?,25?,27?,28?,29?,30-;/m1./s1
InChIKeyKDEJKTWGIHQGMZ-GTJQSRATSA-N
XLogP6.08
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol?
The IUPAC name of ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol (CID 145187078) is ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol.
What is the SMILES notation for ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol?
The canonical SMILES for ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol is CC.OC1CN(C2CCC3CC4=CCC5C(c6ccc7ccncc7c6)CCC5[C@@]4(O)CCC3C2)C1.
What is the InChIKey of ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol?
The InChIKey is KDEJKTWGIHQGMZ-GTJQSRATSA-N. The full InChI is InChI=1S/C30H38N2O2.C2H6/c33-26-17-32(18-26)25-5-3-20-14-24-4-6-28-27(22-2-1-19-10-12-31-16-23(19)13-22)7-8-29(28)30(24,34)11-9-21(20)15-25;1-2/h1-2,4,10,12-13,16,20-21,25-29,33-34H,3,5-9,11,14-15,17-18H2;1-2H3/t20?,21?,25?,27?,28?,29?,30-;/m1./s1.
What are the key properties of ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol?
ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol has a molecular weight of 488.72 g/mol, XLogP of 6.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(11S)-11-hydroxy-15-isoquinolin-7-yl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]azetidin-3-ol is sourced from PubChem (CID 145187078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).