1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide

C23H23N3O5 — CID 46478169

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H23N3O5/c1-13-2-5-16(24-22(28)14-3-4-14)9-18(13)25-23(29)15-8-21(27)26(11-15)17-6-7-19-20(10-17)31-12-30-19/h2,5-7,9-10,14-15H,3-4,8,11-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyDQYRNCZSFGTOQM-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.06
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46478169) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46478169
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H23N3O5/c1-13-2-5-16(24-22(28)14-3-4-14)9-18(13)25-23(29)15-8-21(27)26(11-15)17-6-7-19-20(10-17)31-12-30-19/h2,5-7,9-10,14-15H,3-4,8,11-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyDQYRNCZSFGTOQM-UHFFFAOYSA-N
XLogP3.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770
1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46671664
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46478090
(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 52909078
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 55711817
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide (CID 46478169) is 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)C2CC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DQYRNCZSFGTOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-13-2-5-16(24-22(28)14-3-4-14)9-18(13)25-23(29)15-8-21(27)26(11-15)17-6-7-19-20(10-17)31-12-30-19/h2,5-7,9-10,14-15H,3-4,8,11-12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46478169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).