ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate

C55H83N5O9 — CID 143515759

IUPACethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate
SMILESC/C=C1\CC(/C=N/C)N(C=O)C1.C=CCOC(=O)NCCCOc1cc(COc2ccc(C)cc2OC)cc(COc2cc(/N=C/C3CC(CCC)CN3C=O)c(C)cc2OC)c1.CC.CC.CC
InChIInChI=1S/C40H51N3O8.C9H14N2O.3C2H6/c1-7-10-30-19-33(43(24-30)27-44)23-42-35-22-39(38(47-6)17-29(35)4)51-26-32-18-31(25-50-36-12-11-28(3)16-37(36)46-5)20-34(21-32)48-15-9-13-41-40(45)49-14-8-2;1-3-8-4-9(5-10-2)11(6-8)7-12;3*1-2/h8,11-12,16-18,20-23,27,30,33H,2,7,9-10,13-15,19,24-26H2,1,3-6H3,(H,41,45);3,5,7,9H,4,6H2,1-2H3;3*1-2H3/b42-23+;8-3+,10-5+;;;
InChIKeyHOOJIEBLQZGUCS-DQCWAGQPSA-N
MW958.29 g/mol
LogP11.45
Rot. Bonds22

About ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate

ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate (PubChem CID 143515759) has the molecular formula C55H83N5O9 and a molecular weight of 958.29 g/mol. Its IUPAC name is ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nameethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate
PubChem CID143515759
Molecular FormulaC55H83N5O9
Molecular Weight958.29 g/mol
Exact Mass957.62
IUPAC Nameethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate
SMILESC/C=C1\CC(/C=N/C)N(C=O)C1.C=CCOC(=O)NCCCOc1cc(COc2ccc(C)cc2OC)cc(COc2cc(/N=C/C3CC(CCC)CN3C=O)c(C)cc2OC)c1.CC.CC.CC
InChIInChI=1S/C40H51N3O8.C9H14N2O.3C2H6/c1-7-10-30-19-33(43(24-30)27-44)23-42-35-22-39(38(47-6)17-29(35)4)51-26-32-18-31(25-50-36-12-11-28(3)16-37(36)46-5)20-34(21-32)48-15-9-13-41-40(45)49-14-8-2;1-3-8-4-9(5-10-2)11(6-8)7-12;3*1-2/h8,11-12,16-18,20-23,27,30,33H,2,7,9-10,13-15,19,24-26H2,1,3-6H3,(H,41,45);3,5,7,9H,4,6H2,1-2H3;3*1-2H3/b42-23+;8-3+,10-5+;;;
InChIKeyHOOJIEBLQZGUCS-DQCWAGQPSA-N
XLogP11.45
TPSA149.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.29
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate?
The IUPAC name of ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate (CID 143515759) is ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate.
What is the SMILES notation for ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate?
The canonical SMILES for ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate is C/C=C1\CC(/C=N/C)N(C=O)C1.C=CCOC(=O)NCCCOc1cc(COc2ccc(C)cc2OC)cc(COc2cc(/N=C/C3CC(CCC)CN3C=O)c(C)cc2OC)c1.CC.CC.CC.
What is the InChIKey of ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate?
The InChIKey is HOOJIEBLQZGUCS-DQCWAGQPSA-N. The full InChI is InChI=1S/C40H51N3O8.C9H14N2O.3C2H6/c1-7-10-30-19-33(43(24-30)27-44)23-42-35-22-39(38(47-6)17-29(35)4)51-26-32-18-31(25-50-36-12-11-28(3)16-37(36)46-5)20-34(21-32)48-15-9-13-41-40(45)49-14-8-2;1-3-8-4-9(5-10-2)11(6-8)7-12;3*1-2/h8,11-12,16-18,20-23,27,30,33H,2,7,9-10,13-15,19,24-26H2,1,3-6H3,(H,41,45);3,5,7,9H,4,6H2,1-2H3;3*1-2H3/b42-23+;8-3+,10-5+;;;.
What are the key properties of ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate?
ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate has a molecular weight of 958.29 g/mol, XLogP of 11.45, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-4-ethylidene-2-(methyliminomethyl)pyrrolidine-1-carbaldehyde;prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 143515759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).