tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate

C25H31ClN4O5 — CID 169391676

IUPACtert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C25H31ClN4O5/c1-6-33-23(31)20-15(2)34-22(28)18(14-27)21(20)17-8-7-16(13-19(17)26)29-9-11-30(12-10-29)24(32)35-25(3,4)5/h7-8,13,21H,6,9-12,28H2,1-5H3
InChIKeyNUUBNYMHDLHENY-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate (PubChem CID 169391676) has the molecular formula C25H31ClN4O5 and a molecular weight of 503.00 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate
PubChem CID169391676
Molecular FormulaC25H31ClN4O5
Molecular Weight503.00 g/mol
Exact Mass502.20
IUPAC Nametert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C25H31ClN4O5/c1-6-33-23(31)20-15(2)34-22(28)18(14-27)21(20)17-8-7-16(13-19(17)26)29-9-11-30(12-10-29)24(32)35-25(3,4)5/h7-8,13,21H,6,9-12,28H2,1-5H3
InChIKeyNUUBNYMHDLHENY-UHFFFAOYSA-N
XLogP4.04
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4238786
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 6958732
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390614
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate (CID 169391676) is tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl.
What is the InChIKey of tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is NUUBNYMHDLHENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5/c1-6-33-23(31)20-15(2)34-22(28)18(14-27)21(20)17-8-7-16(13-19(17)26)29-9-11-30(12-10-29)24(32)35-25(3,4)5/h7-8,13,21H,6,9-12,28H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 503.00 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169391676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).