9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate

C29H30N4O4 — CID 136638853

About 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 136638853) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 136638853
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate
• SMILES: COC1C=C(c2nn(C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)c(=O)[nH]2)C=CC1
• InChI: InChI=1S/C29H30N4O4/c1-36-21-8-6-7-19(17-21)27-30-28(34)33(31-27)20-13-15-32(16-14-20)29(35)37-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-7,9-12,17,20-21,26H,8,13-16,18H2,1H3,(H,30,31,34)
• InChIKey: JWERVXCVYHEFKY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 136638853) is 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate is COC1C=C(c2nn(C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)c(=O)[nH]2)C=CC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?

The InChIKey is JWERVXCVYHEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-36-21-8-6-7-19(17-21)27-30-28(34)33(31-27)20-13-15-32(16-14-20)29(35)37-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-7,9-12,17,20-21,26H,8,13-16,18H2,1H3,(H,30,31,34).

What are the key properties of 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?

9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[3-(3-methoxycyclohexa-1,5-dien-1-yl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136638853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).