7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

C32H39N3O2 — CID 122697778

IUPAC7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC12CC=C3C=C4CC[C@@H](N5CCN(O)CC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O2/c1-30-10-8-26-19-25-4-5-27(34-14-16-35(36)17-15-34)20-31(25)11-12-32(26,37-31)29(30)7-6-28(30)23-3-2-22-9-13-33-21-24(22)18-23/h2-3,8-9,13,18-19,21,27-29,36H,4-7,10-12,14-17,20H2,1H3/t27-,28?,29-,30?,31-,32-/m1/s1
InChIKeyDUCILPRGZRCKHO-MWKRFMIRSA-N
MW497.68 g/mol
LogP5.85
Rot. Bonds2

About 7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 122697778) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

Compound Name7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
PubChem CID122697778
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC12CC=C3C=C4CC[C@@H](N5CCN(O)CC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O2/c1-30-10-8-26-19-25-4-5-27(34-14-16-35(36)17-15-34)20-31(25)11-12-32(26,37-31)29(30)7-6-28(30)23-3-2-22-9-13-33-21-24(22)18-23/h2-3,8-9,13,18-19,21,27-29,36H,4-7,10-12,14-17,20H2,1H3/t27-,28?,29-,30?,31-,32-/m1/s1
InChIKeyDUCILPRGZRCKHO-MWKRFMIRSA-N
XLogP5.85
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-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,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-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,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 122697778) is 7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-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,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-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,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is CC12CC=C3C=C4CC[C@@H](N5CCN(O)CC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.
What is the InChIKey of 7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The InChIKey is DUCILPRGZRCKHO-MWKRFMIRSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-30-10-8-26-19-25-4-5-27(34-14-16-35(36)17-15-34)20-31(25)11-12-32(26,37-31)29(30)7-6-28(30)23-3-2-22-9-13-33-21-24(22)18-23/h2-3,8-9,13,18-19,21,27-29,36H,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,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 497.68 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 122697778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).