tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H28N2O3 — CID 89450143

IUPACtert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C(OC)=c1/c(C2=CCN(C(=O)OC(C)(C)C)CC2)c[nH]/c1=C/C
InChIInChI=1S/C20H28N2O3/c1-7-16-18(17(8-2)24-6)15(13-21-16)14-9-11-22(12-10-14)19(23)25-20(3,4)5/h7-9,13,21H,2,10-12H2,1,3-6H3/b16-7+,18-17+
InChIKeyLFZLCJPOERQANR-BMRUJHDASA-N
MW344.46 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 89450143) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID89450143
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C(OC)=c1/c(C2=CCN(C(=O)OC(C)(C)C)CC2)c[nH]/c1=C/C
InChIInChI=1S/C20H28N2O3/c1-7-16-18(17(8-2)24-6)15(13-21-16)14-9-11-22(12-10-14)19(23)25-20(3,4)5/h7-9,13,21H,2,10-12H2,1,3-6H3/b16-7+,18-17+
InChIKeyLFZLCJPOERQANR-BMRUJHDASA-N
XLogP2.78
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602791
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59600656
tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749502
tert-butyl 4-(4-amino-2-ethenyl-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67155577
tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749434
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
tert-butyl 4-[2-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172775887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 89450143) is tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C/C(OC)=c1/c(C2=CCN(C(=O)OC(C)(C)C)CC2)c[nH]/c1=C/C.
What is the InChIKey of tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LFZLCJPOERQANR-BMRUJHDASA-N. The full InChI is InChI=1S/C20H28N2O3/c1-7-16-18(17(8-2)24-6)15(13-21-16)14-9-11-22(12-10-14)19(23)25-20(3,4)5/h7-9,13,21H,2,10-12H2,1,3-6H3/b16-7+,18-17+.
What are the key properties of tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 89450143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).