(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

C28H29NO2 — CID 139294474

IUPAC(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
SMILESCC12CC=C3C=C4CCC(=O)C[C@]45CC[C@]3(O5)C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H29NO2/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/h2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3/t24?,25?,26?,27-,28-/m1/s1
InChIKeyQUCYBEBVPHDCOR-UUZAFBSHSA-N
MW411.55 g/mol
LogP6.05
Rot. Bonds1

About (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

(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 (PubChem CID 139294474) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139294474
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name(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
SMILESCC12CC=C3C=C4CCC(=O)C[C@]45CC[C@]3(O5)C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H29NO2/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/h2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3/t24?,25?,26?,27-,28-/m1/s1
InChIKeyQUCYBEBVPHDCOR-UUZAFBSHSA-N
XLogP6.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12CC=C3C=C4CCC(=O)C[C@]45CC[C@]3(O5)C1CCC2c1ccc2ccncc2c1.
What is the InChIKey of (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?
The InChIKey is QUCYBEBVPHDCOR-UUZAFBSHSA-N. The full InChI is InChI=1S/C28H29NO2/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/h2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3/t24?,25?,26?,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.55 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139294474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).