(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

C28H27NO2 — CID 126540835

IUPAC(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
SMILESC[C@]12CC=C3C=C4CCC(=O)CC45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2ccncc2c1
InChIInChI=1S/C28H27NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,6,8-9,13-15,17,25H,4-5,7,10-12,16H2,1H3/t25-,26-,27?,28-/m1/s1
InChIKeyAQYOSMWPSUQELM-XSKUQLBKSA-N
MW409.53 g/mol
LogP5.96
Rot. Bonds1

About (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

(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 (PubChem CID 126540835) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126540835
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name(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
SMILESC[C@]12CC=C3C=C4CCC(=O)CC45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2ccncc2c1
InChIInChI=1S/C28H27NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,6,8-9,13-15,17,25H,4-5,7,10-12,16H2,1H3/t25-,26-,27?,28-/m1/s1
InChIKeyAQYOSMWPSUQELM-XSKUQLBKSA-N
XLogP5.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
CID 123767964
(1S,6S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 140940988
(1S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 139294474
(2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 140929747
5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 123976944
(2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 118202921
(2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
CID 159911654
(2R,4R,5R,6S,16R)-4,5-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 140929737
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC=C3C=C4CCC(=O)CC45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2ccncc2c1.
What is the InChIKey of (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?
The InChIKey is AQYOSMWPSUQELM-XSKUQLBKSA-N. The full InChI is InChI=1S/C28H27NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,6,8-9,13-15,17,25H,4-5,7,10-12,16H2,1H3/t25-,26-,27?,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.53 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126540835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).