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

C21H31N5O2 — CID 155498841

IUPACN-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
SMILESCCc1cc(N2C[C@@H]3[C@H](CNC(=O)C4CC4)[C@H]4CC[C@]3(C2)O4)nc(N(C)C)n1
InChIInChI=1S/C21H31N5O2/c1-4-14-9-18(24-20(23-14)25(2)3)26-11-16-15(10-22-19(27)13-5-6-13)17-7-8-21(16,12-26)28-17/h9,13,15-17H,4-8,10-12H2,1-3H3,(H,22,27)/t15-,16+,17+,21+/m0/s1
InChIKeyIJSBWFPDCZKZAI-BIZBXSGISA-N
MW385.51 g/mol
LogP1.62
Rot. Bonds6

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

N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide (PubChem CID 155498841) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
PubChem CID155498841
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
SMILESCCc1cc(N2C[C@@H]3[C@H](CNC(=O)C4CC4)[C@H]4CC[C@]3(C2)O4)nc(N(C)C)n1
InChIInChI=1S/C21H31N5O2/c1-4-14-9-18(24-20(23-14)25(2)3)26-11-16-15(10-22-19(27)13-5-6-13)17-7-8-21(16,12-26)28-17/h9,13,15-17H,4-8,10-12H2,1-3H3,(H,22,27)/t15-,16+,17+,21+/m0/s1
InChIKeyIJSBWFPDCZKZAI-BIZBXSGISA-N
XLogP1.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide (CID 155498841) is N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide is CCc1cc(N2C[C@@H]3[C@H](CNC(=O)C4CC4)[C@H]4CC[C@]3(C2)O4)nc(N(C)C)n1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
The InChIKey is IJSBWFPDCZKZAI-BIZBXSGISA-N. The full InChI is InChI=1S/C21H31N5O2/c1-4-14-9-18(24-20(23-14)25(2)3)26-11-16-15(10-22-19(27)13-5-6-13)17-7-8-21(16,12-26)28-17/h9,13,15-17H,4-8,10-12H2,1-3H3,(H,22,27)/t15-,16+,17+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.62, 6 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-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 155498841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).