5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C29H36N4O3 — CID 123161169

About 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 123161169) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

• Compound Name: 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• PubChem CID: 123161169
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• SMILES: CC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4[nH]nc(N)c4c3)C12C
• InChI: InChI=1S/C29H36N4O3/c1-15-11-17-13-20-24(34)25(35)22(33(3)4)14-28(20)9-10-29(17,36-28)23-8-6-19(27(15,23)2)16-5-7-21-18(12-16)26(30)32-31-21/h5-7,11-13,15,22-25,34-35H,8-10,14H2,1-4H3,(H3,30,31,32)
• InChIKey: GLTXFUCOCARPRF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 107.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The IUPAC name of 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 123161169) is 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-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 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The canonical SMILES for 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4[nH]nc(N)c4c3)C12C.

What is the InChIKey of 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The InChIKey is GLTXFUCOCARPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-15-11-17-13-20-24(34)25(35)22(33(3)4)14-28(20)9-10-29(17,36-28)23-8-6-19(27(15,23)2)16-5-7-21-18(12-16)26(30)32-31-21/h5-7,11-13,15,22-25,34-35H,8-10,14H2,1-4H3,(H3,30,31,32).

What are the key properties of 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-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 488.63 g/mol, XLogP of 3.41, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-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 123161169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).