1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione

C36H45N3O5 — CID 163040821

About 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione

1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione (PubChem CID 163040821) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione
• PubChem CID: 163040821
• Molecular Formula: C36H45N3O5
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.34
• IUPAC Name: 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione
• SMILES: CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c(C2c3ccnc4c3C(=CC2(CO)Cc2ccc[nH]2)CCN4)c1
• InChI: InChI=1S/C36H45N3O5/c1-3-4-5-6-7-10-27(41)20-28(42)12-11-24-18-30(34(43)31(19-24)44-2)33-29-14-17-39-35-32(29)25(13-16-38-35)21-36(33,23-40)22-26-9-8-15-37-26/h8-9,14-15,17-19,21,33,37,40,43H,3-7,10-13,16,20,22-23H2,1-2H3,(H,38,39)
• InChIKey: SMILSNAGZBIQOA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 124.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione?

The IUPAC name of 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione (CID 163040821) is 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione.

What is the SMILES notation for 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione?

The canonical SMILES for 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione is CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c(C2c3ccnc4c3C(=CC2(CO)Cc2ccc[nH]2)CCN4)c1.

What is the InChIKey of 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione?

The InChIKey is SMILSNAGZBIQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-3-4-5-6-7-10-27(41)20-28(42)12-11-24-18-30(34(43)31(19-24)44-2)33-29-14-17-39-35-32(29)25(13-16-38-35)21-36(33,23-40)22-26-9-8-15-37-26/h8-9,14-15,17-19,21,33,37,40,43H,3-7,10-13,16,20,22-23H2,1-2H3,(H,38,39).

What are the key properties of 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione?

1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione has a molecular weight of 599.77 g/mol, XLogP of 6.51, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione is sourced from PubChem (CID 163040821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).