(2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate

C37H43N3O5 — CID 18717132

IUPAC(2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate
SMILESC=C1CCC(=O)N1OC(=O)c1ccc(CNC(=O)CCCOc2ccc3c(c2)CCc2ccccc2C3CCCN(C)C)cc1
InChIInChI=1S/C37H43N3O5/c1-26-12-21-36(42)40(26)45-37(43)29-15-13-27(14-16-29)25-38-35(41)11-7-23-44-31-19-20-33-30(24-31)18-17-28-8-4-5-9-32(28)34(33)10-6-22-39(2)3/h4-5,8-9,13-16,19-20,24,34H,1,6-7,10-12,17-18,21-23,25H2,2-3H3,(H,38,41)
InChIKeyLBTZWBRTFRPPKA-UHFFFAOYSA-N
MW609.77 g/mol
LogP5.94
Rot. Bonds13

About (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate

(2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate (PubChem CID 18717132) has the molecular formula C37H43N3O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate.

Molecular Properties

Compound Name(2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate
PubChem CID18717132
Molecular FormulaC37H43N3O5
Molecular Weight609.77 g/mol
Exact Mass609.32
IUPAC Name(2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate
SMILESC=C1CCC(=O)N1OC(=O)c1ccc(CNC(=O)CCCOc2ccc3c(c2)CCc2ccccc2C3CCCN(C)C)cc1
InChIInChI=1S/C37H43N3O5/c1-26-12-21-36(42)40(26)45-37(43)29-15-13-27(14-16-29)25-38-35(41)11-7-23-44-31-19-20-33-30(24-31)18-17-28-8-4-5-9-32(28)34(33)10-6-22-39(2)3/h4-5,8-9,13-16,19-20,24,34H,1,6-7,10-12,17-18,21-23,25H2,2-3H3,(H,38,41)
InChIKeyLBTZWBRTFRPPKA-UHFFFAOYSA-N
XLogP5.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate?
The IUPAC name of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate (CID 18717132) is (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate.
What is the SMILES notation for (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate?
The canonical SMILES for (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate is C=C1CCC(=O)N1OC(=O)c1ccc(CNC(=O)CCCOc2ccc3c(c2)CCc2ccccc2C3CCCN(C)C)cc1.
What is the InChIKey of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate?
The InChIKey is LBTZWBRTFRPPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5/c1-26-12-21-36(42)40(26)45-37(43)29-15-13-27(14-16-29)25-38-35(41)11-7-23-44-31-19-20-33-30(24-31)18-17-28-8-4-5-9-32(28)34(33)10-6-22-39(2)3/h4-5,8-9,13-16,19-20,24,34H,1,6-7,10-12,17-18,21-23,25H2,2-3H3,(H,38,41).
What are the key properties of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate?
(2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate has a molecular weight of 609.77 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate is sourced from PubChem (CID 18717132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).