7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

C32H39N3O — CID 138592719

IUPAC7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESC[C@@]12CC=C3C=C4CC[C@@H](N5CCNCC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O/c1-30-10-8-26-19-25-4-5-27(35-16-14-33-15-17-35)20-31(25)11-12-32(26,36-31)29(30)7-6-28(30)23-3-2-22-9-13-34-21-24(22)18-23/h2-3,8-9,13,18-19,21,27-29,33H,4-7,10-12,14-17,20H2,1H3/t27-,28?,29-,30+,31-,32-/m1/s1
InChIKeyXBXSGMHUBJLIPU-KVRPNJPRSA-N
MW481.68 g/mol
LogP5.75
Rot. Bonds2

About 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 138592719) has the molecular formula C32H39N3O and a molecular weight of 481.68 g/mol. Its IUPAC name is 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

Compound Name7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
PubChem CID138592719
Molecular FormulaC32H39N3O
Molecular Weight481.68 g/mol
Exact Mass481.31
IUPAC Name7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESC[C@@]12CC=C3C=C4CC[C@@H](N5CCNCC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O/c1-30-10-8-26-19-25-4-5-27(35-16-14-33-15-17-35)20-31(25)11-12-32(26,36-31)29(30)7-6-28(30)23-3-2-22-9-13-34-21-24(22)18-23/h2-3,8-9,13,18-19,21,27-29,33H,4-7,10-12,14-17,20H2,1H3/t27-,28?,29-,30+,31-,32-/m1/s1
InChIKeyXBXSGMHUBJLIPU-KVRPNJPRSA-N
XLogP5.75
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The IUPAC name of 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 138592719) is 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.
What is the SMILES notation for 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The canonical SMILES for 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is C[C@@]12CC=C3C=C4CC[C@@H](N5CCNCC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.
What is the InChIKey of 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The InChIKey is XBXSGMHUBJLIPU-KVRPNJPRSA-N. The full InChI is InChI=1S/C32H39N3O/c1-30-10-8-26-19-25-4-5-27(35-16-14-33-15-17-35)20-31(25)11-12-32(26,36-31)29(30)7-6-28(30)23-3-2-22-9-13-34-21-24(22)18-23/h2-3,8-9,13,18-19,21,27-29,33H,4-7,10-12,14-17,20H2,1H3/t27-,28?,29-,30+,31-,32-/m1/s1.
What are the key properties of 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 481.68 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 138592719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).