(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide

C20H28N4O2 — CID 154819502

IUPAC(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
SMILESC/C=C/CCCC(=O)NC[C@H]1[C@H]2CN(c3ncccn3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H28N4O2/c1-2-3-4-5-7-18(25)23-12-15-16-13-24(19-21-10-6-11-22-19)14-20(16)9-8-17(15)26-20/h2-3,6,10-11,15-17H,4-5,7-9,12-14H2,1H3,(H,23,25)/b3-2+/t15-,16+,17+,20+/m0/s1
InChIKeyLZWQUVWGHOGJSS-DBDYVFGQSA-N
MW356.47 g/mol
LogP2.32
Rot. Bonds7

About (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide

(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide (PubChem CID 154819502) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide.

Molecular Properties

Compound Name(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
PubChem CID154819502
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
SMILESC/C=C/CCCC(=O)NC[C@H]1[C@H]2CN(c3ncccn3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H28N4O2/c1-2-3-4-5-7-18(25)23-12-15-16-13-24(19-21-10-6-11-22-19)14-20(16)9-8-17(15)26-20/h2-3,6,10-11,15-17H,4-5,7-9,12-14H2,1H3,(H,23,25)/b3-2+/t15-,16+,17+,20+/m0/s1
InChIKeyLZWQUVWGHOGJSS-DBDYVFGQSA-N
XLogP2.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
CID 171150724
4-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 155491937
N-[[(1S,5S,6R,7R)-3-(5-ethylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155508406
4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500096
4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid
CID 155507548
N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 171150651
formic acid;2-phenoxy-N-[[(1S,5S,6R,7R)-3-pyridin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 155971595
N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
CID 155496339
formic acid;4-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
CID 155939571
2-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155912231
N-[[(1S,5S,6R,7R)-3-[4-(ethylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
CID 155501699
N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 154820646

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
The IUPAC name of (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide (CID 154819502) is (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide.
What is the SMILES notation for (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
The canonical SMILES for (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide is C/C=C/CCCC(=O)NC[C@H]1[C@H]2CN(c3ncccn3)C[C@]23CC[C@H]1O3.
What is the InChIKey of (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
The InChIKey is LZWQUVWGHOGJSS-DBDYVFGQSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-3-4-5-7-18(25)23-12-15-16-13-24(19-21-10-6-11-22-19)14-20(16)9-8-17(15)26-20/h2-3,6,10-11,15-17H,4-5,7-9,12-14H2,1H3,(H,23,25)/b3-2+/t15-,16+,17+,20+/m0/s1.
What are the key properties of (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide has a molecular weight of 356.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide is sourced from PubChem (CID 154819502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).