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

C27H30N4O3 — CID 101046735

IUPACethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-3-33-27(32)24-19(2)34-26(29)23(17-28)25(24)21-9-11-22(12-10-21)31-15-13-30(14-16-31)18-20-7-5-4-6-8-20/h4-12,25H,3,13-16,18,29H2,1-2H3
InChIKeyOVRSMPHXPACLTG-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.65
Rot. Bonds6

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

ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 101046735) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID101046735
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-3-33-27(32)24-19(2)34-26(29)23(17-28)25(24)21-9-11-22(12-10-21)31-15-13-30(14-16-31)18-20-7-5-4-6-8-20/h4-12,25H,3,13-16,18,29H2,1-2H3
InChIKeyOVRSMPHXPACLTG-UHFFFAOYSA-N
XLogP3.65
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 101046735) is ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OVRSMPHXPACLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-33-27(32)24-19(2)34-26(29)23(17-28)25(24)21-9-11-22(12-10-21)31-15-13-30(14-16-31)18-20-7-5-4-6-8-20/h4-12,25H,3,13-16,18,29H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 101046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).