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

C23H23N5O2 — CID 171325895

IUPACN-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
SMILESN#Cc1nccnc1N1C[C@@H]2[C@H](CNC(=O)C=Cc3ccccc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C23H23N5O2/c24-12-19-22(26-11-10-25-19)28-14-18-17(20-8-9-23(18,15-28)30-20)13-27-21(29)7-6-16-4-2-1-3-5-16/h1-7,10-11,17-18,20H,8-9,13-15H2,(H,27,29)/t17-,18+,20+,23+/m0/s1
InChIKeyKWMSDKXRZFJCSA-XNSSQMBPSA-N
MW401.47 g/mol
LogP2.16
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 171325895) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
PubChem CID171325895
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
SMILESN#Cc1nccnc1N1C[C@@H]2[C@H](CNC(=O)C=Cc3ccccc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C23H23N5O2/c24-12-19-22(26-11-10-25-19)28-14-18-17(20-8-9-23(18,15-28)30-20)13-27-21(29)7-6-16-4-2-1-3-5-16/h1-7,10-11,17-18,20H,8-9,13-15H2,(H,27,29)/t17-,18+,20+,23+/m0/s1
InChIKeyKWMSDKXRZFJCSA-XNSSQMBPSA-N
XLogP2.16
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171339584
(E)-N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 169418383
formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171689585
acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171321741
2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500331
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
N-[[(1S,5S,6R,7R)-3-(3-phenylprop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 171150677
N-[[(1S,5S,6R,7R)-3-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
CID 155509045
N-[[(1S,5S,6R,7R)-3-(3,6-dimethylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155491463
2,3-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155918844
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
(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide
CID 121109934

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (CID 171325895) is N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is N#Cc1nccnc1N1C[C@@H]2[C@H](CNC(=O)C=Cc3ccccc3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is KWMSDKXRZFJCSA-XNSSQMBPSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-12-19-22(26-11-10-25-19)28-14-18-17(20-8-9-23(18,15-28)30-20)13-27-21(29)7-6-16-4-2-1-3-5-16/h1-7,10-11,17-18,20H,8-9,13-15H2,(H,27,29)/t17-,18+,20+,23+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 2.16, 5 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-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171325895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).