2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine

C23H22N2O3 — CID 50954201

IUPAC2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine
SMILESC(=C/c1ccco1)\CN1CCC(c2ccnc(-c3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C23H22N2O3/c1(3-20-4-2-12-26-20)10-25-11-8-19(15-25)17-7-9-24-21(13-17)18-5-6-22-23(14-18)28-16-27-22/h1-7,9,12-14,19H,8,10-11,15-16H2/b3-1+
InChIKeyQQWYCLGKHVBKAS-HNQUOIGGSA-N
MW374.44 g/mol
LogP4.57
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine

2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine (PubChem CID 50954201) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine
PubChem CID50954201
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine
SMILESC(=C/c1ccco1)\CN1CCC(c2ccnc(-c3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C23H22N2O3/c1(3-20-4-2-12-26-20)10-25-11-8-19(15-25)17-7-9-24-21(13-17)18-5-6-22-23(14-18)28-16-27-22/h1-7,9,12-14,19H,8,10-11,15-16H2/b3-1+
InChIKeyQQWYCLGKHVBKAS-HNQUOIGGSA-N
XLogP4.57
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
CID 95132668
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 50975781
4-(1,3-benzodioxol-5-yl)-2-phenylpyridine
CID 11623230
(4aS,8aR)-1-(2-aminoethyl)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56906825
2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid
CID 95122056
2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 95125885
[5-[[3-(2-pyridin-3-yl-4-pyridinyl)pyrrolidin-1-yl]methyl]furan-2-yl]methanol
CID 50963081
3-[4-[(3S)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 95147375
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133122800
(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755150
2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 22199826

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine (CID 50954201) is 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine is C(=C/c1ccco1)\CN1CCC(c2ccnc(-c3ccc4c(c3)OCO4)c2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine?
The InChIKey is QQWYCLGKHVBKAS-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H22N2O3/c1(3-20-4-2-12-26-20)10-25-11-8-19(15-25)17-7-9-24-21(13-17)18-5-6-22-23(14-18)28-16-27-22/h1-7,9,12-14,19H,8,10-11,15-16H2/b3-1+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine?
2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine has a molecular weight of 374.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 50954201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).