(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C28H30N2O3 — CID 90340119

IUPAC(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H](N)C[C@]45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2ccncc2c1
InChIInChI=1S/C28H30N2O3/c1-26-8-6-19-13-21-24(31)25(32)22(29)14-27(21)9-10-28(19,33-27)23(26)5-4-20(26)17-3-2-16-7-11-30-15-18(16)12-17/h2-4,6-7,11-13,15,22-25,31-32H,5,8-10,14,29H2,1H3/t22-,23+,24+,25+,26+,27+,28+/m0/s1
InChIKeyRDKBZHQNPDQDGF-PGZRKTTBSA-N
MW442.56 g/mol
LogP3.66
Rot. Bonds1

About (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 90340119) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

Compound Name(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID90340119
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H](N)C[C@]45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2ccncc2c1
InChIInChI=1S/C28H30N2O3/c1-26-8-6-19-13-21-24(31)25(32)22(29)14-27(21)9-10-28(19,33-27)23(26)5-4-20(26)17-3-2-16-7-11-30-15-18(16)12-17/h2-4,6-7,11-13,15,22-25,31-32H,5,8-10,14,29H2,1H3/t22-,23+,24+,25+,26+,27+,28+/m0/s1
InChIKeyRDKBZHQNPDQDGF-PGZRKTTBSA-N
XLogP3.66
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The IUPAC name of (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 90340119) is (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.
What is the SMILES notation for (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The canonical SMILES for (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is C[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H](N)C[C@]45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2ccncc2c1.
What is the InChIKey of (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is RDKBZHQNPDQDGF-PGZRKTTBSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-26-8-6-19-13-21-24(31)25(32)22(29)14-27(21)9-10-28(19,33-27)23(26)5-4-20(26)17-3-2-16-7-11-30-15-18(16)12-17/h2-4,6-7,11-13,15,22-25,31-32H,5,8-10,14,29H2,1H3/t22-,23+,24+,25+,26+,27+,28+/m0/s1.
What are the key properties of (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 442.56 g/mol, XLogP of 3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 90340119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).