N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

C21H24N4O2 — CID 155509374

IUPACN-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCc1nccc(N2C[C@@H]3[C@H](CNC(=O)c4ccccc4)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H24N4O2/c1-14-22-10-8-19(24-14)25-12-17-16(18-7-9-21(17,13-25)27-18)11-23-20(26)15-5-3-2-4-6-15/h2-6,8,10,16-18H,7,9,11-13H2,1H3,(H,23,26)/t16-,17+,18+,21+/m0/s1
InChIKeyJTISLGFDQGWAES-XKGFGPFHSA-N
MW364.45 g/mol
LogP2.20
Rot. Bonds4

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

N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155509374) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
PubChem CID155509374
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCc1nccc(N2C[C@@H]3[C@H](CNC(=O)c4ccccc4)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H24N4O2/c1-14-22-10-8-19(24-14)25-12-17-16(18-7-9-21(17,13-25)27-18)11-23-20(26)15-5-3-2-4-6-15/h2-6,8,10,16-18H,7,9,11-13H2,1H3,(H,23,26)/t16-,17+,18+,21+/m0/s1
InChIKeyJTISLGFDQGWAES-XKGFGPFHSA-N
XLogP2.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155509374) is N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is Cc1nccc(N2C[C@@H]3[C@H](CNC(=O)c4ccccc4)[C@H]4CC[C@]3(C2)O4)n1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The InChIKey is JTISLGFDQGWAES-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-22-10-8-19(24-14)25-12-17-16(18-7-9-21(17,13-25)27-18)11-23-20(26)15-5-3-2-4-6-15/h2-6,8,10,16-18H,7,9,11-13H2,1H3,(H,23,26)/t16-,17+,18+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 364.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155509374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).