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

C40H51N3O8 — CID 143515760

IUPACprop-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=CCOC(=O)NCCCOc1cc(COc2ccc(C)cc2OC)cc(COc2cc(/N=C/C3CC(CCC)CN3C=O)c(C)cc2OC)c1
InChIInChI=1S/C40H51N3O8/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/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)/b42-23+
InChIKeyWGHWKUNFVDXBCO-SNDAAJCPSA-N
MW701.86 g/mol
LogP7.51
Rot. Bonds20

About 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

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 143515760) has the molecular formula C40H51N3O8 and a molecular weight of 701.86 g/mol. Its IUPAC name is 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 Nameprop-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 CID143515760
Molecular FormulaC40H51N3O8
Molecular Weight701.86 g/mol
Exact Mass701.37
IUPAC Nameprop-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=CCOC(=O)NCCCOc1cc(COc2ccc(C)cc2OC)cc(COc2cc(/N=C/C3CC(CCC)CN3C=O)c(C)cc2OC)c1
InChIInChI=1S/C40H51N3O8/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/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)/b42-23+
InChIKeyWGHWKUNFVDXBCO-SNDAAJCPSA-N
XLogP7.51
TPSA117.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

prop-2-enyl N-[3-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate
CID 57570916
prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate
CID 90852693
methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 118494527
2-[[5-[[3-(Chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde
CID 126497031
(2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde
CID 134425984
N-[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-3-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]propanamide;ethane
CID 141987440
(1-methylpiperidin-4-yl) N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-3-yl)methoxy]phenyl]carbamate
CID 142073534
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
N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide
CID 143515777
ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide
CID 143515802
ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde
CID 143515808
ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide
CID 143754435

Frequently Asked Questions

What is the IUPAC name of 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 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 143515760) is 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 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 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=CCOC(=O)NCCCOc1cc(COc2ccc(C)cc2OC)cc(COc2cc(/N=C/C3CC(CCC)CN3C=O)c(C)cc2OC)c1.
What is the InChIKey of 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 WGHWKUNFVDXBCO-SNDAAJCPSA-N. The full InChI is InChI=1S/C40H51N3O8/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/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)/b42-23+.
What are the key properties of 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?
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 701.86 g/mol, XLogP of 7.51, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 143515760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).