(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane

C24H38N4O3 — CID 153372258

IUPAC(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane
SMILESCC.CCOc1ccc(N2C[C@H]3CN(C(=O)NCCCN4CCCC4=O)C[C@H]3C2)cc1
InChIInChI=1S/C22H32N4O3.C2H6/c1-2-29-20-8-6-19(7-9-20)25-13-17-15-26(16-18(17)14-25)22(28)23-10-4-12-24-11-3-5-21(24)27;1-2/h6-9,17-18H,2-5,10-16H2,1H3,(H,23,28);1-2H3/t17-,18+;
InChIKeyCHGBEVNRJCNLLI-GNXQHMNLSA-N
MW430.59 g/mol
LogP3.20
Rot. Bonds7

About (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane

(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane (PubChem CID 153372258) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane.

Molecular Properties

Compound Name(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane
PubChem CID153372258
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane
SMILESCC.CCOc1ccc(N2C[C@H]3CN(C(=O)NCCCN4CCCC4=O)C[C@H]3C2)cc1
InChIInChI=1S/C22H32N4O3.C2H6/c1-2-29-20-8-6-19(7-9-20)25-13-17-15-26(16-18(17)14-25)22(28)23-10-4-12-24-11-3-5-21(24)27;1-2/h6-9,17-18H,2-5,10-16H2,1H3,(H,23,28);1-2H3/t17-,18+;
InChIKeyCHGBEVNRJCNLLI-GNXQHMNLSA-N
XLogP3.20
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 153372297
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
(3S)-3-(1,3-dioxolan-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-1-carboxamide
CID 95270738
N-[3-(2-oxoazepan-1-yl)propyl]-2-(4-propanoylphenoxy)acetamide
CID 8916560
1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
CID 58866597
4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide
CID 142556048
2-(4-formylphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 78788687
2-ethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 39888643
N'-tert-butyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 45000134
N'-(2-methoxyethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 45497345
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane?
The IUPAC name of (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane (CID 153372258) is (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane.
What is the SMILES notation for (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane?
The canonical SMILES for (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane is CC.CCOc1ccc(N2C[C@H]3CN(C(=O)NCCCN4CCCC4=O)C[C@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane?
The InChIKey is CHGBEVNRJCNLLI-GNXQHMNLSA-N. The full InChI is InChI=1S/C22H32N4O3.C2H6/c1-2-29-20-8-6-19(7-9-20)25-13-17-15-26(16-18(17)14-25)22(28)23-10-4-12-24-11-3-5-21(24)27;1-2/h6-9,17-18H,2-5,10-16H2,1H3,(H,23,28);1-2H3/t17-,18+;.
What are the key properties of (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane?
(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane has a molecular weight of 430.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane is sourced from PubChem (CID 153372258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).