6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide

C25H39N3O4 — CID 68747079

About 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide

6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 68747079) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 68747079
• Molecular Formula: C25H39N3O4
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.29
• IUPAC Name: 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide
• SMILES: NC(=O)C1C=CC=CC1(O)C1CC2CCC(C1)N2CCN(CC1CCCCC1)C(=O)CO
• InChI: InChI=1S/C25H39N3O4/c26-24(31)22-8-4-5-11-25(22,32)19-14-20-9-10-21(15-19)28(20)13-12-27(23(30)17-29)16-18-6-2-1-3-7-18/h4-5,8,11,18-22,29,32H,1-3,6-7,9-10,12-17H2,(H2,26,31)
• InChIKey: PHVNGOLAJYDYNW-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 107.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide (CID 68747079) is 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(O)C1CC2CCC(C1)N2CCN(CC1CCCCC1)C(=O)CO.

What is the InChIKey of 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide?

The InChIKey is PHVNGOLAJYDYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c26-24(31)22-8-4-5-11-25(22,32)19-14-20-9-10-21(15-19)28(20)13-12-27(23(30)17-29)16-18-6-2-1-3-7-18/h4-5,8,11,18-22,29,32H,1-3,6-7,9-10,12-17H2,(H2,26,31).

What are the key properties of 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide?

6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 445.60 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 68747079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).