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

C30H34N2O4 — CID 11583939

IUPAC(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)C(=O)C[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1
InChIKeyWMKCSKJMIPEVOG-HIGLSOHYSA-N
MW486.61 g/mol
LogP3.53
Rot. Bonds2

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

(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one (PubChem CID 11583939) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one
PubChem CID11583939
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)C(=O)C[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1
InChIKeyWMKCSKJMIPEVOG-HIGLSOHYSA-N
XLogP3.53
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one?
The IUPAC name of (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one (CID 11583939) is (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one.
What is the SMILES notation for (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one?
The canonical SMILES for (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one is CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)C(=O)C[C@H]24)C=C3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one?
The InChIKey is WMKCSKJMIPEVOG-HIGLSOHYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1.
What are the key properties of (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one?
(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one has a molecular weight of 486.61 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one is sourced from PubChem (CID 11583939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).