(4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol

C30H38N2O3 — CID 138716780

IUPAC(4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol
SMILESCN(C)C1CC2CC[C@@]3(O)C(=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@@H]34)C=C2[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38N2O3/c1-29-11-9-22-16-23-19(15-25(32(2)3)28(34)27(23)33)8-12-30(22,35)26(29)7-6-24(29)20-5-4-18-10-13-31-17-21(18)14-20/h4-5,9-10,13-14,16-17,19,24-28,33-35H,6-8,11-12,15H2,1-3H3/t19?,24?,25?,26-,27-,28-,29-,30-/m1/s1
InChIKeyIXXOYDZRNWYMKB-WMCFUZKYSA-N
MW474.65 g/mol
LogP4.19
Rot. Bonds2

About (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol

(4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol (PubChem CID 138716780) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol.

Molecular Properties

Compound Name(4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol
PubChem CID138716780
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name(4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol
SMILESCN(C)C1CC2CC[C@@]3(O)C(=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@@H]34)C=C2[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38N2O3/c1-29-11-9-22-16-23-19(15-25(32(2)3)28(34)27(23)33)8-12-30(22,35)26(29)7-6-24(29)20-5-4-18-10-13-31-17-21(18)14-20/h4-5,9-10,13-14,16-17,19,24-28,33-35H,6-8,11-12,15H2,1-3H3/t19?,24?,25?,26-,27-,28-,29-,30-/m1/s1
InChIKeyIXXOYDZRNWYMKB-WMCFUZKYSA-N
XLogP4.19
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol?
The IUPAC name of (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol (CID 138716780) is (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol.
What is the SMILES notation for (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol?
The canonical SMILES for (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol is CN(C)C1CC2CC[C@@]3(O)C(=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@@H]34)C=C2[C@@H](O)[C@@H]1O.
What is the InChIKey of (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol?
The InChIKey is IXXOYDZRNWYMKB-WMCFUZKYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-29-11-9-22-16-23-19(15-25(32(2)3)28(34)27(23)33)8-12-30(22,35)26(29)7-6-24(29)20-5-4-18-10-13-31-17-21(18)14-20/h4-5,9-10,13-14,16-17,19,24-28,33-35H,6-8,11-12,15H2,1-3H3/t19?,24?,25?,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol?
(4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol has a molecular weight of 474.65 g/mol, XLogP of 4.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol is sourced from PubChem (CID 138716780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).