(3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol

C35H49N7O3 — CID 177324421

About (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol

(3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol (PubChem CID 177324421) has the molecular formula C35H49N7O3 and a molecular weight of 615.82 g/mol. Its IUPAC name is (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol.

Molecular Properties

• Compound Name: (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol
• PubChem CID: 177324421
• Molecular Formula: C35H49N7O3
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.39
• IUPAC Name: (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol
• SMILES: C=C/C=C(\C(=C)O)c1cc2c(nn1)N(C(=C)C)CC1CN(CC3CCN(CCOc4cc(C(C=C)C(C)C)on4)CC3)CCN21
• InChI: InChI=1S/C35H49N7O3/c1-8-10-30(26(7)43)31-19-32-35(37-36-31)42(25(5)6)23-28-22-40(15-16-41(28)32)21-27-11-13-39(14-12-27)17-18-44-34-20-33(45-38-34)29(9-2)24(3)4/h8-10,19-20,24,27-29,43H,1-2,5,7,11-18,21-23H2,3-4,6H3/b30-10+
• InChIKey: PBUCCYFPMUYUBV-WXMAUWIXSA-N
• XLogP: 5.67
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol?

The IUPAC name of (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol (CID 177324421) is (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol.

What is the SMILES notation for (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol?

The canonical SMILES for (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol is C=C/C=C(\C(=C)O)c1cc2c(nn1)N(C(=C)C)CC1CN(CC3CCN(CCOc4cc(C(C=C)C(C)C)on4)CC3)CCN21.

What is the InChIKey of (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol?

The InChIKey is PBUCCYFPMUYUBV-WXMAUWIXSA-N. The full InChI is InChI=1S/C35H49N7O3/c1-8-10-30(26(7)43)31-19-32-35(37-36-31)42(25(5)6)23-28-22-40(15-16-41(28)32)21-27-11-13-39(14-12-27)17-18-44-34-20-33(45-38-34)29(9-2)24(3)4/h8-10,19-20,24,27-29,43H,1-2,5,7,11-18,21-23H2,3-4,6H3/b30-10+.

What are the key properties of (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol?

(3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol has a molecular weight of 615.82 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[12-[[1-[2-[[5-(4-methylpent-1-en-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 177324421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).