13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol

C28H40N8O — CID 135300903

About 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol

13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol (PubChem CID 135300903) has the molecular formula C28H40N8O and a molecular weight of 504.68 g/mol. Its IUPAC name is 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol.

Molecular Properties

• Compound Name: 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol
• PubChem CID: 135300903
• Molecular Formula: C28H40N8O
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.33
• IUPAC Name: 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol
• SMILES: CC1CN(c2ccc(Nc3ncc4cc5n(c4n3)CCCCCCNC5O)nc2)CC(C)N1CC1CC1
• InChI: InChI=1S/C28H40N8O/c1-19-16-34(17-20(2)36(19)18-21-7-8-21)23-9-10-25(30-15-23)32-28-31-14-22-13-24-27(37)29-11-5-3-4-6-12-35(24)26(22)33-28/h9-10,13-15,19-21,27,29,37H,3-8,11-12,16-18H2,1-2H3,(H,30,31,32,33)
• InChIKey: YYRHSQDUQSCPRV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 94.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol?

The IUPAC name of 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol (CID 135300903) is 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol.

What is the SMILES notation for 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol?

The canonical SMILES for 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol is CC1CN(c2ccc(Nc3ncc4cc5n(c4n3)CCCCCCNC5O)nc2)CC(C)N1CC1CC1.

What is the InChIKey of 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol?

The InChIKey is YYRHSQDUQSCPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O/c1-19-16-34(17-20(2)36(19)18-21-7-8-21)23-9-10-25(30-15-23)32-28-31-14-22-13-24-27(37)29-11-5-3-4-6-12-35(24)26(22)33-28/h9-10,13-15,19-21,27,29,37H,3-8,11-12,16-18H2,1-2H3,(H,30,31,32,33).

What are the key properties of 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol?

13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol has a molecular weight of 504.68 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol is sourced from PubChem (CID 135300903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).