(1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane

C96H109N5O6 — CID 162157503

IUPAC(1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane
SMILESC[C@]12CC=C3C=C4CCC(=O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@H](N5CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/2C34H40N2O2.C28H29NO2/c2*1-31-10-8-27-17-26-4-5-28(36-15-13-32(20-36)21-37-22-32)18-33(26)11-12-34(27,38-33)30(31)7-6-29(31)24-3-2-23-9-14-35-19-25(23)16-24;1-26-10-8-22-15-21-4-5-23(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*2-3,8-9,14,16-17,19,28-30H,4-7,10-13,15,18,20-22H2,1H3;2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3/t28-,29+,30+,31+,33+,34+;28-,29-,30-,31-,33-,34-;24-,25-,26-,27-,28-/m011/s1
InChIKeyZMAHSLFGNCIFRU-XVLUNODLSA-N
MW1428.96 g/mol
LogP19.18
Rot. Bonds5

About (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane

(1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane (PubChem CID 162157503) has the molecular formula C96H109N5O6 and a molecular weight of 1428.96 g/mol. Its IUPAC name is (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name(1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane
PubChem CID162157503
Molecular FormulaC96H109N5O6
Molecular Weight1428.96 g/mol
Exact Mass1427.84
IUPAC Name(1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane
SMILESC[C@]12CC=C3C=C4CCC(=O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@H](N5CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/2C34H40N2O2.C28H29NO2/c2*1-31-10-8-27-17-26-4-5-28(36-15-13-32(20-36)21-37-22-32)18-33(26)11-12-34(27,38-33)30(31)7-6-29(31)24-3-2-23-9-14-35-19-25(23)16-24;1-26-10-8-22-15-21-4-5-23(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*2-3,8-9,14,16-17,19,28-30H,4-7,10-13,15,18,20-22H2,1H3;2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3/t28-,29+,30+,31+,33+,34+;28-,29-,30-,31-,33-,34-;24-,25-,26-,27-,28-/m011/s1
InChIKeyZMAHSLFGNCIFRU-XVLUNODLSA-N
XLogP19.18
TPSA108.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.96
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane with MolForge

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Related Compounds

7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 126540828
(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
7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 140940981
7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 145187072
7-[(2R,6R,14R,16R)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 134506417
7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 126502162
7-[(1S,2R,5S,6R,14R,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 126540573
1-[(1S,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-yl]-3-methylazetidin-3-ol
CID 126540761

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane?
The IUPAC name of (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane (CID 162157503) is (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane.
What is the SMILES notation for (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane?
The canonical SMILES for (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane is C[C@]12CC=C3C=C4CCC(=O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@H](N5CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane?
The InChIKey is ZMAHSLFGNCIFRU-XVLUNODLSA-N. The full InChI is InChI=1S/2C34H40N2O2.C28H29NO2/c2*1-31-10-8-27-17-26-4-5-28(36-15-13-32(20-36)21-37-22-32)18-33(26)11-12-34(27,38-33)30(31)7-6-29(31)24-3-2-23-9-14-35-19-25(23)16-24;1-26-10-8-22-15-21-4-5-23(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*2-3,8-9,14,16-17,19,28-30H,4-7,10-13,15,18,20-22H2,1H3;2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3/t28-,29+,30+,31+,33+,34+;28-,29-,30-,31-,33-,34-;24-,25-,26-,27-,28-/m011/s1.
What are the key properties of (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane?
(1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane has a molecular weight of 1428.96 g/mol, XLogP of 19.18, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,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;7-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane;7-[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-2-oxa-7-azaspiro[3.4]octane is sourced from PubChem (CID 162157503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).