(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide

C17H22N2O — CID 138380557

IUPAC(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H]1CCCN2CCC[C@@H]12
InChIInChI=1S/C17H22N2O/c20-17(11-10-14-6-2-1-3-7-14)18-15-8-4-12-19-13-5-9-16(15)19/h1-3,6-7,10-11,15-16H,4-5,8-9,12-13H2,(H,18,20)/b11-10+/t15-,16-/m0/s1
InChIKeyXMXQNNRSHVAIMO-ISEXYEMMSA-N
MW270.38 g/mol
LogP2.44
Rot. Bonds3

About (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide

(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide (PubChem CID 138380557) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
PubChem CID138380557
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H]1CCCN2CCC[C@@H]12
InChIInChI=1S/C17H22N2O/c20-17(11-10-14-6-2-1-3-7-14)18-15-8-4-12-19-13-5-9-16(15)19/h1-3,6-7,10-11,15-16H,4-5,8-9,12-13H2,(H,18,20)/b11-10+/t15-,16-/m0/s1
InChIKeyXMXQNNRSHVAIMO-ISEXYEMMSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 162976381
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-phenylprop-2-enamide
CID 103751614
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
CID 75362671
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
CID 71895462
(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 102001285
(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylprop-2-enamide
CID 103816948
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
CID 60941055
(E)-N-[(1S,2S,4S)-4-(4-fluoropiperidine-1-carbonyl)-2-hydroxycyclopentyl]-3-phenylprop-2-enamide
CID 165425002

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide (CID 138380557) is (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N[C@H]1CCCN2CCC[C@@H]12.
What is the InChIKey of (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide?
The InChIKey is XMXQNNRSHVAIMO-ISEXYEMMSA-N. The full InChI is InChI=1S/C17H22N2O/c20-17(11-10-14-6-2-1-3-7-14)18-15-8-4-12-19-13-5-9-16(15)19/h1-3,6-7,10-11,15-16H,4-5,8-9,12-13H2,(H,18,20)/b11-10+/t15-,16-/m0/s1.
What are the key properties of (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide?
(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide has a molecular weight of 270.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 138380557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).