5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one

C26H26N2O2 — CID 123767964

IUPAC5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
SMILESCC12CC=C3C=C4CCC(=O)CC45CCC3(O5)C1CC=C2c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H26N2O2/c1-24-9-8-19-13-18-3-4-20(29)14-25(18)10-11-26(19,30-25)23(24)7-5-21(24)16-2-6-22-17(12-16)15-27-28-22/h2,5-6,8,12-13,15,23H,3-4,7,9-11,14H2,1H3,(H,27,28)
InChIKeyDHZZIHFLQKEUKO-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.28
Rot. Bonds1

About 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one

5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one (PubChem CID 123767964) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one.

Molecular Properties

Compound Name5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
PubChem CID123767964
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
SMILESCC12CC=C3C=C4CCC(=O)CC45CCC3(O5)C1CC=C2c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H26N2O2/c1-24-9-8-19-13-18-3-4-20(29)14-25(18)10-11-26(19,30-25)23(24)7-5-21(24)16-2-6-22-17(12-16)15-27-28-22/h2,5-6,8,12-13,15,23H,3-4,7,9-11,14H2,1H3,(H,27,28)
InChIKeyDHZZIHFLQKEUKO-UHFFFAOYSA-N
XLogP5.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one with MolForge

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Related Compounds

(1S,2R,6S)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
CID 126540835
(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
N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 123895347
(1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 118202383
(2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 134506356
14-(dimethylamino)-5-(1H-indazol-5-yl)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123856426
14-(dimethylamino)-5-(1H-indazol-5-yl)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123562729
(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
(2R,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 118202921
5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 123976944
(2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 162104044
(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 90340119

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
The IUPAC name of 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one (CID 123767964) is 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one.
What is the SMILES notation for 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
The canonical SMILES for 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one is CC12CC=C3C=C4CCC(=O)CC45CCC3(O5)C1CC=C2c1ccc2[nH]ncc2c1.
What is the InChIKey of 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
The InChIKey is DHZZIHFLQKEUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-24-9-8-19-13-18-3-4-20(29)14-25(18)10-11-26(19,30-25)23(24)7-5-21(24)16-2-6-22-17(12-16)15-27-28-22/h2,5-6,8,12-13,15,23H,3-4,7,9-11,14H2,1H3,(H,27,28).
What are the key properties of 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one has a molecular weight of 398.51 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one is sourced from PubChem (CID 123767964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).