(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide

C25H28N3O3+ — CID 11935327

IUPAC(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@H](C)[NH+]1CCC[C@@H]1c1cccn1C)oc1ccccc12
InChIInChI=1S/C25H27N3O3/c1-16(28-13-7-10-21(28)20-9-6-12-27(20)2)25(29)26-19-15-23-18(14-24(19)30-3)17-8-4-5-11-22(17)31-23/h4-6,8-9,11-12,14-16,21H,7,10,13H2,1-3H3,(H,26,29)/p+1/t16-,21+/m0/s1
InChIKeyDYNFHWFLJNHLDP-HRAATJIYSA-O
MW418.52 g/mol
LogP3.68
Rot. Bonds5

About (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide

(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide (PubChem CID 11935327) has the molecular formula C25H28N3O3+ and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
PubChem CID11935327
Molecular FormulaC25H28N3O3+
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC Name(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@H](C)[NH+]1CCC[C@@H]1c1cccn1C)oc1ccccc12
InChIInChI=1S/C25H27N3O3/c1-16(28-13-7-10-21(28)20-9-6-12-27(20)2)25(29)26-19-15-23-18(14-24(19)30-3)17-8-4-5-11-22(17)31-23/h4-6,8-9,11-12,14-16,21H,7,10,13H2,1-3H3,(H,26,29)/p+1/t16-,21+/m0/s1
InChIKeyDYNFHWFLJNHLDP-HRAATJIYSA-O
XLogP3.68
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2462122
(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
CID 11935303
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717571
N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
(2R)-2-[2-(hydroxymethyl)anilino]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2421462
methyl (2S)-1-[(2-methoxydibenzofuran-3-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 11874668
2-(4-acetamidophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4805328
2-hydroxy-N-(2-methoxydibenzofuran-3-yl)cyclopentane-1-carboxamide
CID 110013791
(2R)-2-(carbamoylamino)-N-(2-methoxydibenzofuran-3-yl)-3-methylbutanamide
CID 40799365
2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4780757
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811454
(2S)-2-(2-fluorophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7815222

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide (CID 11935327) is (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide is COc1cc2c(cc1NC(=O)[C@H](C)[NH+]1CCC[C@@H]1c1cccn1C)oc1ccccc12.
What is the InChIKey of (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
The InChIKey is DYNFHWFLJNHLDP-HRAATJIYSA-O. The full InChI is InChI=1S/C25H27N3O3/c1-16(28-13-7-10-21(28)20-9-6-12-27(20)2)25(29)26-19-15-23-18(14-24(19)30-3)17-8-4-5-11-22(17)31-23/h4-6,8-9,11-12,14-16,21H,7,10,13H2,1-3H3,(H,26,29)/p+1/t16-,21+/m0/s1.
What are the key properties of (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11935327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).