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

C30H34N2O2 — CID 46238491

IUPAC(1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol
SMILESCN(C)[C@@H]1C=CC2=CC3=CC[C@@]4(C)[C@@H](CC[C@@]4(O)c4ccc5ccncc5c4)[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H34N2O2/c1-27-11-8-23-17-22-6-7-25(32(2)3)18-28(22)13-14-29(23,34-28)26(27)9-12-30(27,33)24-5-4-20-10-15-31-19-21(20)16-24/h4-8,10,15-17,19,25-26,33H,9,11-14,18H2,1-3H3/t25-,26-,27+,28-,29-,30-/m1/s1
InChIKeyVXFWWBBDLLPMSZ-JNEFGXKCSA-N
MW454.61 g/mol
LogP5.29
Rot. Bonds2

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

(1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol (PubChem CID 46238491) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol.

Molecular Properties

Compound Name(1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol
PubChem CID46238491
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name(1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol
SMILESCN(C)[C@@H]1C=CC2=CC3=CC[C@@]4(C)[C@@H](CC[C@@]4(O)c4ccc5ccncc5c4)[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H34N2O2/c1-27-11-8-23-17-22-6-7-25(32(2)3)18-28(22)13-14-29(23,34-28)26(27)9-12-30(27,33)24-5-4-20-10-15-31-19-21(20)16-24/h4-8,10,15-17,19,25-26,33H,9,11-14,18H2,1-3H3/t25-,26-,27+,28-,29-,30-/m1/s1
InChIKeyVXFWWBBDLLPMSZ-JNEFGXKCSA-N
XLogP5.29
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol?
The IUPAC name of (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol (CID 46238491) is (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol.
What is the SMILES notation for (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol?
The canonical SMILES for (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol is CN(C)[C@@H]1C=CC2=CC3=CC[C@@]4(C)[C@@H](CC[C@@]4(O)c4ccc5ccncc5c4)[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol?
The InChIKey is VXFWWBBDLLPMSZ-JNEFGXKCSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-27-11-8-23-17-22-6-7-25(32(2)3)18-28(22)13-14-29(23,34-28)26(27)9-12-30(27,33)24-5-4-20-10-15-31-19-21(20)16-24/h4-8,10,15-17,19,25-26,33H,9,11-14,18H2,1-3H3/t25-,26-,27+,28-,29-,30-/m1/s1.
What are the key properties of (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol?
(1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol has a molecular weight of 454.61 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-5-ol is sourced from PubChem (CID 46238491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).