(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

C21H24N2O2 — CID 129487289

IUPAC(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@@H]32)c1
InChIInChI=1S/C21H24N2O2/c1-22-11-9-16(13-22)7-8-21(24)23-14-18(17-5-3-2-4-6-17)19-15-25-12-10-20(19)23/h2-9,11,13,18-20H,10,12,14-15H2,1H3/b8-7+/t18-,19-,20+/m1/s1
InChIKeyTWXWYOATAJIBCI-DSTKZSRVSA-N
MW336.44 g/mol
LogP3.07
Rot. Bonds3

About (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (PubChem CID 129487289) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
PubChem CID129487289
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@@H]32)c1
InChIInChI=1S/C21H24N2O2/c1-22-11-9-16(13-22)7-8-21(24)23-14-18(17-5-3-2-4-6-17)19-15-25-12-10-20(19)23/h2-9,11,13,18-20H,10,12,14-15H2,1H3/b8-7+/t18-,19-,20+/m1/s1
InChIKeyTWXWYOATAJIBCI-DSTKZSRVSA-N
XLogP3.07
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one with MolForge

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Related Compounds

N-[(1-methylpyrrol-3-yl)methyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
CID 126840576
(3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
CID 129347988
(3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
CID 129347537
1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110124552
1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 129349677
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone
CID 124736634
4-methyl-N-(oxolan-3-yl)-2-phenylpiperazine-1-carboxamide
CID 115760734
(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one
CID 166400979
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110137678

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (CID 129487289) is (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is Cn1ccc(/C=C/C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@@H]32)c1.
What is the InChIKey of (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The InChIKey is TWXWYOATAJIBCI-DSTKZSRVSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-22-11-9-16(13-22)7-8-21(24)23-14-18(17-5-3-2-4-6-17)19-15-25-12-10-20(19)23/h2-9,11,13,18-20H,10,12,14-15H2,1H3/b8-7+/t18-,19-,20+/m1/s1.
What are the key properties of (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 129487289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).