(11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol

C29H37NO2 — CID 139294288

IUPAC(11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol
SMILESCOC1CCC2=CC3CCC4(C)C(c5ccc6ccncc6c5)CCC4[C@@]3(O)CCC2C1
InChIInChI=1S/C29H37NO2/c1-28-12-10-24-16-20-5-6-25(32-2)17-21(20)9-13-29(24,31)27(28)8-7-26(28)22-4-3-19-11-14-30-18-23(19)15-22/h3-4,11,14-16,18,21,24-27,31H,5-10,12-13,17H2,1-2H3/t21?,24?,25?,26?,27?,28?,29-/m1/s1
InChIKeyRLKDKIFNKJSRKQ-DZXKHGARSA-N
MW431.62 g/mol
LogP6.41
Rot. Bonds2

About (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol

(11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol (PubChem CID 139294288) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol.

Molecular Properties

Compound Name(11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol
PubChem CID139294288
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Name(11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol
SMILESCOC1CCC2=CC3CCC4(C)C(c5ccc6ccncc6c5)CCC4[C@@]3(O)CCC2C1
InChIInChI=1S/C29H37NO2/c1-28-12-10-24-16-20-5-6-25(32-2)17-21(20)9-13-29(24,31)27(28)8-7-26(28)22-4-3-19-11-14-30-18-23(19)15-22/h3-4,11,14-16,18,21,24-27,31H,5-10,12-13,17H2,1-2H3/t21?,24?,25?,26?,27?,28?,29-/m1/s1
InChIKeyRLKDKIFNKJSRKQ-DZXKHGARSA-N
XLogP6.41
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol?
The IUPAC name of (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol (CID 139294288) is (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol.
What is the SMILES notation for (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol?
The canonical SMILES for (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol is COC1CCC2=CC3CCC4(C)C(c5ccc6ccncc6c5)CCC4[C@@]3(O)CCC2C1.
What is the InChIKey of (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol?
The InChIKey is RLKDKIFNKJSRKQ-DZXKHGARSA-N. The full InChI is InChI=1S/C29H37NO2/c1-28-12-10-24-16-20-5-6-25(32-2)17-21(20)9-13-29(24,31)27(28)8-7-26(28)22-4-3-19-11-14-30-18-23(19)15-22/h3-4,11,14-16,18,21,24-27,31H,5-10,12-13,17H2,1-2H3/t21?,24?,25?,26?,27?,28?,29-/m1/s1.
What are the key properties of (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol?
(11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol has a molecular weight of 431.62 g/mol, XLogP of 6.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol is sourced from PubChem (CID 139294288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).