(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide

C22H24N2O3 — CID 166282599

IUPAC(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2cccnc2)cc1)N[C@H]1[C@@H](O)[C@H]2CCC[C@H]21
InChIInChI=1S/C22H24N2O3/c25-20(24-21-18-4-1-5-19(18)22(21)26)11-8-15-6-9-17(10-7-15)27-14-16-3-2-12-23-13-16/h2-3,6-13,18-19,21-22,26H,1,4-5,14H2,(H,24,25)/b11-8+/t18-,19+,21-,22+/m1/s1
InChIKeyOAWHSGFHHHAROA-HRCDLGQHSA-N
MW364.45 g/mol
LogP2.95
Rot. Bonds6

About (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide

(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 166282599) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
PubChem CID166282599
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2cccnc2)cc1)N[C@H]1[C@@H](O)[C@H]2CCC[C@H]21
InChIInChI=1S/C22H24N2O3/c25-20(24-21-18-4-1-5-19(18)22(21)26)11-8-15-6-9-17(10-7-15)27-14-16-3-2-12-23-13-16/h2-3,6-13,18-19,21-22,26H,1,4-5,14H2,(H,24,25)/b11-8+/t18-,19+,21-,22+/m1/s1
InChIKeyOAWHSGFHHHAROA-HRCDLGQHSA-N
XLogP2.95
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
(E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 56520558
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
(E)-3-(4-hydroxyphenyl)-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 10316656
(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 56570754
(E)-3-(4-phenylmethoxyphenyl)-N-piperidin-4-ylprop-2-enamide
CID 127217554
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 56532567
(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 167900342
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 55917404

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (CID 166282599) is (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(OCc2cccnc2)cc1)N[C@H]1[C@@H](O)[C@H]2CCC[C@H]21.
What is the InChIKey of (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is OAWHSGFHHHAROA-HRCDLGQHSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-20(24-21-18-4-1-5-19(18)22(21)26)11-8-15-6-9-17(10-7-15)27-14-16-3-2-12-23-13-16/h2-3,6-13,18-19,21-22,26H,1,4-5,14H2,(H,24,25)/b11-8+/t18-,19+,21-,22+/m1/s1.
What are the key properties of (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 166282599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).