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

C29H35N3O3 — CID 123856426

About 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

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 (PubChem CID 123856426) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123856426
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: 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
• SMILES: CC1=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4[nH]ncc4c3)C2(C)C1
• InChI: InChI=1S/C29H35N3O3/c1-16-13-27(2)19(17-5-7-22-18(11-17)15-30-31-22)6-8-24(27)29-10-9-28(35-29)14-23(32(3)4)26(34)25(33)21(28)12-20(16)29/h5-7,11-12,15,23-26,33-34H,8-10,13-14H2,1-4H3,(H,30,31)
• InChIKey: NHKBRUOGHZDZQP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 81.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4[nH]ncc4c3)C2(C)C1.

What is the InChIKey of 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?

The InChIKey is NHKBRUOGHZDZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-16-13-27(2)19(17-5-7-22-18(11-17)15-30-31-22)6-8-24(27)29-10-9-28(35-29)14-23(32(3)4)26(34)25(33)21(28)12-20(16)29/h5-7,11-12,15,23-26,33-34H,8-10,13-14H2,1-4H3,(H,30,31).

What are the key properties of 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?

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 has a molecular weight of 473.62 g/mol, XLogP of 3.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123856426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).