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

C29H32N2O3 — CID 90340117

IUPAC(1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCN[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H32N2O3/c1-27-9-7-20-14-22-25(32)26(33)23(30-2)15-28(22)10-11-29(20,34-28)24(27)6-5-21(27)18-4-3-17-8-12-31-16-19(17)13-18/h3-5,7-8,12-14,16,23-26,30,32-33H,6,9-11,15H2,1-2H3/t23-,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyPTEYUUSZCYSFFO-TZTPJLBGSA-N
MW456.59 g/mol
LogP3.92
Rot. Bonds2

About (1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-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)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 90340117) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-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)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID90340117
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCN[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H32N2O3/c1-27-9-7-20-14-22-25(32)26(33)23(30-2)15-28(22)10-11-29(20,34-28)24(27)6-5-21(27)18-4-3-17-8-12-31-16-19(17)13-18/h3-5,7-8,12-14,16,23-26,30,32-33H,6,9-11,15H2,1-2H3/t23-,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyPTEYUUSZCYSFFO-TZTPJLBGSA-N
XLogP3.92
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-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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Related Compounds

(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
(2R,6S,12R,13R,14S,16R)-14-(dimethylamino)-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 118603269
(1S,2R,6S)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
CID 126540835
(1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 118202383
(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol
CID 140929713
(2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol
CID 140929625
(1S,2R,5S,6R,12R,13R,14S)-12,13-dihydroxy-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 126502228
N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 123895347
5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
CID 91174044
(1S,6S,12S,13R,16R)-14-(dimethylamino)-11-fluoro-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 163628384
14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123385507
5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123635020

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-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)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 90340117) is (1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-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)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-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)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CN[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CC[C@H]24)C=C3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is PTEYUUSZCYSFFO-TZTPJLBGSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-27-9-7-20-14-22-25(32)26(33)23(30-2)15-28(22)10-11-29(20,34-28)24(27)6-5-21(27)18-4-3-17-8-12-31-16-19(17)13-18/h3-5,7-8,12-14,16,23-26,30,32-33H,6,9-11,15H2,1-2H3/t23-,24+,25+,26+,27+,28+,29+/m0/s1.
What are the key properties of (1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-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)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 456.59 g/mol, XLogP of 3.92, 2 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)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 90340117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).