(11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol

C30H38N2O — CID 139294501

IUPAC(11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol
SMILESCN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4[C@@]3(O)CCC2C1
InChIInChI=1S/C30H38N2O/c1-29-13-11-25-17-21-6-7-26(32(2)3)18-22(21)10-14-30(25,33)28(29)9-8-27(29)23-5-4-20-12-15-31-19-24(20)16-23/h4-5,11-12,15-17,19,22,26-28,33H,6-10,13-14,18H2,1-3H3/t22?,26?,27?,28?,29?,30-/m1/s1
InChIKeyDMLWMOYWQMDTRI-IHGFKOOWSA-N
MW442.65 g/mol
LogP6.25
Rot. Bonds2

About (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol

(11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol (PubChem CID 139294501) has the molecular formula C30H38N2O and a molecular weight of 442.65 g/mol. Its IUPAC name is (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol.

Molecular Properties

Compound Name(11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol
PubChem CID139294501
Molecular FormulaC30H38N2O
Molecular Weight442.65 g/mol
Exact Mass442.30
IUPAC Name(11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol
SMILESCN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4[C@@]3(O)CCC2C1
InChIInChI=1S/C30H38N2O/c1-29-13-11-25-17-21-6-7-26(32(2)3)18-22(21)10-14-30(25,33)28(29)9-8-27(29)23-5-4-20-12-15-31-19-24(20)16-23/h4-5,11-12,15-17,19,22,26-28,33H,6-10,13-14,18H2,1-3H3/t22?,26?,27?,28?,29?,30-/m1/s1
InChIKeyDMLWMOYWQMDTRI-IHGFKOOWSA-N
XLogP6.25
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
The IUPAC name of (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol (CID 139294501) is (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol.
What is the SMILES notation for (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
The canonical SMILES for (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol is CN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4[C@@]3(O)CCC2C1.
What is the InChIKey of (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
The InChIKey is DMLWMOYWQMDTRI-IHGFKOOWSA-N. The full InChI is InChI=1S/C30H38N2O/c1-29-13-11-25-17-21-6-7-26(32(2)3)18-22(21)10-14-30(25,33)28(29)9-8-27(29)23-5-4-20-12-15-31-19-24(20)16-23/h4-5,11-12,15-17,19,22,26-28,33H,6-10,13-14,18H2,1-3H3/t22?,26?,27?,28?,29?,30-/m1/s1.
What are the key properties of (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
(11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol has a molecular weight of 442.65 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol is sourced from PubChem (CID 139294501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).