N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide

C21H22N4O3 — CID 155493422

About N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide

N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide (PubChem CID 155493422) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide
• PubChem CID: 155493422
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide
• SMILES: Cc1occc1C(=O)NC[C@H]1[C@H]2CN(c3ccc(C#N)cn3)C[C@]23CC[C@H]1O3
• InChI: InChI=1S/C21H22N4O3/c1-13-15(5-7-27-13)20(26)24-10-16-17-11-25(12-21(17)6-4-18(16)28-21)19-3-2-14(8-22)9-23-19/h2-3,5,7,9,16-18H,4,6,10-12H2,1H3,(H,24,26)/t16-,17+,18+,21+/m0/s1
• InChIKey: VJOVKZDXUNUENB-XKGFGPFHSA-N
• XLogP: 2.27
• TPSA: 91.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide?

The IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide (CID 155493422) is N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide.

What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide?

The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)NC[C@H]1[C@H]2CN(c3ccc(C#N)cn3)C[C@]23CC[C@H]1O3.

What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide?

The InChIKey is VJOVKZDXUNUENB-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-15(5-7-27-13)20(26)24-10-16-17-11-25(12-21(17)6-4-18(16)28-21)19-3-2-14(8-22)9-23-19/h2-3,5,7,9,16-18H,4,6,10-12H2,1H3,(H,24,26)/t16-,17+,18+,21+/m0/s1.

What are the key properties of N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide?

N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,5S,6R,7R)-3-(5-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 155493422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).