[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate

C30H24N4O4 — CID 91472951

About [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate

[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate (PubChem CID 91472951) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate
• PubChem CID: 91472951
• Molecular Formula: C30H24N4O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate
• SMILES: O=C(OCn1c(O)c(-c2c[nH]c3ccccc23)c(-c2cn3c4c(cccc24)CCC3)c1O)c1ccncc1
• InChI: InChI=1S/C30H24N4O4/c35-28-25(22-15-32-24-9-2-1-7-20(22)24)26(23-16-33-14-4-6-18-5-3-8-21(23)27(18)33)29(36)34(28)17-38-30(37)19-10-12-31-13-11-19/h1-3,5,7-13,15-16,32,35-36H,4,6,14,17H2
• InChIKey: ADPVXODKHFQEOP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 105.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate?

The IUPAC name of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate (CID 91472951) is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate.

What is the SMILES notation for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate?

The canonical SMILES for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate is O=C(OCn1c(O)c(-c2c[nH]c3ccccc23)c(-c2cn3c4c(cccc24)CCC3)c1O)c1ccncc1.

What is the InChIKey of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate?

The InChIKey is ADPVXODKHFQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c35-28-25(22-15-32-24-9-2-1-7-20(22)24)26(23-16-33-14-4-6-18-5-3-8-21(23)27(18)33)29(36)34(28)17-38-30(37)19-10-12-31-13-11-19/h1-3,5,7-13,15-16,32,35-36H,4,6,14,17H2.

What are the key properties of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate?

[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 91472951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).