(1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one

C26H28N2O2 — CID 139294154

IUPAC(1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one
SMILESCC12CCC3C=C4CCC(=O)C[C@]45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2cn[nH]c2c1
InChIInChI=1S/C26H28N2O2/c1-24-9-8-19-13-18-4-5-20(29)14-25(18)10-11-26(19,30-25)23(24)7-6-21(24)16-2-3-17-15-27-28-22(17)12-16/h2-3,6,12-13,15,19,23H,4-5,7-11,14H2,1H3,(H,27,28)/t19?,23-,24?,25-,26-/m1/s1
InChIKeyGPQWOJYLUPDPQW-XULMWSIUSA-N
MW400.52 g/mol
LogP5.36
Rot. Bonds1

About (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one

(1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one (PubChem CID 139294154) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one.

Molecular Properties

Compound Name(1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one
PubChem CID139294154
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one
SMILESCC12CCC3C=C4CCC(=O)C[C@]45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2cn[nH]c2c1
InChIInChI=1S/C26H28N2O2/c1-24-9-8-19-13-18-4-5-20(29)14-25(18)10-11-26(19,30-25)23(24)7-6-21(24)16-2-3-17-15-27-28-22(17)12-16/h2-3,6,12-13,15,19,23H,4-5,7-11,14H2,1H3,(H,27,28)/t19?,23-,24?,25-,26-/m1/s1
InChIKeyGPQWOJYLUPDPQW-XULMWSIUSA-N
XLogP5.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one?
The IUPAC name of (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one (CID 139294154) is (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one.
What is the SMILES notation for (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one?
The canonical SMILES for (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one is CC12CCC3C=C4CCC(=O)C[C@]45CC[C@]3(O5)[C@@H]1CC=C2c1ccc2cn[nH]c2c1.
What is the InChIKey of (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one?
The InChIKey is GPQWOJYLUPDPQW-XULMWSIUSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-24-9-8-19-13-18-4-5-20(29)14-25(18)10-11-26(19,30-25)23(24)7-6-21(24)16-2-3-17-15-27-28-22(17)12-16/h2-3,6,12-13,15,19,23H,4-5,7-11,14H2,1H3,(H,27,28)/t19?,23-,24?,25-,26-/m1/s1.
What are the key properties of (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one?
(1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one has a molecular weight of 400.52 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,16R)-5-(1H-indazol-6-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-14-one is sourced from PubChem (CID 139294154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).