(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C21H29N5O3 — CID 11942886

About (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942886) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 11942886
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: O=C(NCc1ccco1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
• InChI: InChI=1S/C21H29N5O3/c27-20(22-11-17-4-3-9-29-17)18-13-25-8-5-15(18)10-16(25)12-26-14-19(23-24-26)21(28)6-1-2-7-21/h3-4,9,14-16,18,28H,1-2,5-8,10-13H2,(H,22,27)/t15-,16-,18+/m1/s1
• InChIKey: IBNKQNOUVOHACA-NUJGCVRESA-N
• XLogP: 1.66
• TPSA: 96.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942886) is (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccco1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1.

What is the InChIKey of (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is IBNKQNOUVOHACA-NUJGCVRESA-N. The full InChI is InChI=1S/C21H29N5O3/c27-20(22-11-17-4-3-9-29-17)18-13-25-8-5-15(18)10-16(25)12-26-14-19(23-24-26)21(28)6-1-2-7-21/h3-4,9,14-16,18,28H,1-2,5-8,10-13H2,(H,22,27)/t15-,16-,18+/m1/s1.

What are the key properties of (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).