N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide

C21H22N4O3 — CID 155499338

IUPACN-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)NC[C@H]1[C@H]2CN(c3cc(C#N)ccn3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H22N4O3/c1-13-4-7-27-19(13)20(26)24-10-15-16-11-25(12-21(16)5-2-17(15)28-21)18-8-14(9-22)3-6-23-18/h3-4,6-8,15-17H,2,5,10-12H2,1H3,(H,24,26)/t15-,16+,17+,21+/m0/s1
InChIKeyVXFCWPSWUWOMHO-BIZBXSGISA-N
MW378.43 g/mol
LogP2.27
Rot. Bonds4

About N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide

N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide (PubChem CID 155499338) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide
PubChem CID155499338
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)NC[C@H]1[C@H]2CN(c3cc(C#N)ccn3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H22N4O3/c1-13-4-7-27-19(13)20(26)24-10-15-16-11-25(12-21(16)5-2-17(15)28-21)18-8-14(9-22)3-6-23-18/h3-4,6-8,15-17H,2,5,10-12H2,1H3,(H,24,26)/t15-,16+,17+,21+/m0/s1
InChIKeyVXFCWPSWUWOMHO-BIZBXSGISA-N
XLogP2.27
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide (CID 155499338) is N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide is Cc1ccoc1C(=O)NC[C@H]1[C@H]2CN(c3cc(C#N)ccn3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide?
The InChIKey is VXFCWPSWUWOMHO-BIZBXSGISA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-4-7-27-19(13)20(26)24-10-15-16-11-25(12-21(16)5-2-17(15)28-21)18-8-14(9-22)3-6-23-18/h3-4,6-8,15-17H,2,5,10-12H2,1H3,(H,24,26)/t15-,16+,17+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide?
N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-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-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 155499338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).