ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

C30H27N3O5 — CID 169392390

IUPACethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C#CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H27N3O5/c1-3-37-30(36)25-19(2)38-27(32)24(18-31)26(25)21-15-13-20(14-16-21)10-6-4-5-9-17-33-28(34)22-11-7-8-12-23(22)29(33)35/h7-8,11-16,26H,3-5,9,17,32H2,1-2H3
InChIKeyPPKXLMSNVSSJLS-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.15
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392390) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392390
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Nameethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C#CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H27N3O5/c1-3-37-30(36)25-19(2)38-27(32)24(18-31)26(25)21-15-13-20(14-16-21)10-6-4-5-9-17-33-28(34)22-11-7-8-12-23(22)29(33)35/h7-8,11-16,26H,3-5,9,17,32H2,1-2H3
InChIKeyPPKXLMSNVSSJLS-UHFFFAOYSA-N
XLogP4.15
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(4-hex-1-ynylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392378
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
CID 169390432
2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
CID 169391004
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169392390) is ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C#CCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is PPKXLMSNVSSJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-3-37-30(36)25-19(2)38-27(32)24(18-31)26(25)21-15-13-20(14-16-21)10-6-4-5-9-17-33-28(34)22-11-7-8-12-23(22)29(33)35/h7-8,11-16,26H,3-5,9,17,32H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).