(11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine

C30H38N2O3 — CID 144682895

IUPAC(11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine
SMILESCC12CC=C3C=C4CC(O)CCC4CC[C@]3(O)C1CC(=O)C2c1ccc2ccncc2c1.CNC
InChIInChI=1S/C28H31NO3.C2H7N/c1-27-9-7-22-13-20-14-23(30)5-4-17(20)6-10-28(22,32)25(27)15-24(31)26(27)19-3-2-18-8-11-29-16-21(18)12-19;1-3-2/h2-3,7-8,11-13,16-17,23,25-26,30,32H,4-6,9-10,14-15H2,1H3;3H,1-2H3/t17?,23?,25?,26?,27?,28-;/m1./s1
InChIKeyIJUGHGXKRSDXRV-UCVJRYMMSA-N
MW474.65 g/mol
LogP4.69
Rot. Bonds1

About (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine

(11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine (PubChem CID 144682895) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine.

Molecular Properties

Compound Name(11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine
PubChem CID144682895
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name(11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine
SMILESCC12CC=C3C=C4CC(O)CCC4CC[C@]3(O)C1CC(=O)C2c1ccc2ccncc2c1.CNC
InChIInChI=1S/C28H31NO3.C2H7N/c1-27-9-7-22-13-20-14-23(30)5-4-17(20)6-10-28(22,32)25(27)15-24(31)26(27)19-3-2-18-8-11-29-16-21(18)12-19;1-3-2/h2-3,7-8,11-13,16-17,23,25-26,30,32H,4-6,9-10,14-15H2,1H3;3H,1-2H3/t17?,23?,25?,26?,27?,28-;/m1./s1
InChIKeyIJUGHGXKRSDXRV-UCVJRYMMSA-N
XLogP4.69
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine?
The IUPAC name of (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine (CID 144682895) is (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine.
What is the SMILES notation for (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine?
The canonical SMILES for (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine is CC12CC=C3C=C4CC(O)CCC4CC[C@]3(O)C1CC(=O)C2c1ccc2ccncc2c1.CNC.
What is the InChIKey of (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine?
The InChIKey is IJUGHGXKRSDXRV-UCVJRYMMSA-N. The full InChI is InChI=1S/C28H31NO3.C2H7N/c1-27-9-7-22-13-20-14-23(30)5-4-17(20)6-10-28(22,32)25(27)15-24(31)26(27)19-3-2-18-8-11-29-16-21(18)12-19;1-3-2/h2-3,7-8,11-13,16-17,23,25-26,30,32H,4-6,9-10,14-15H2,1H3;3H,1-2H3/t17?,23?,25?,26?,27?,28-;/m1./s1.
What are the key properties of (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine?
(11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine has a molecular weight of 474.65 g/mol, XLogP of 4.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine is sourced from PubChem (CID 144682895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).