bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate

C29H28N6O5 — CID 90015817

IUPACbis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate
SMILESCOc1cc(C#N)c(N2CCCCC2)c(C#N)c1OC(=O)Oc1c(OC)cc(C#N)c(N2CCCCC2)c1C#N
InChIInChI=1S/C29H28N6O5/c1-37-23-13-19(15-30)25(34-9-5-3-6-10-34)21(17-32)27(23)39-29(36)40-28-22(18-33)26(35-11-7-4-8-12-35)20(16-31)14-24(28)38-2/h13-14H,3-12H2,1-2H3
InChIKeyYGFNFEOUPSDHFZ-UHFFFAOYSA-N
MW540.58 g/mol
LogP4.75
Rot. Bonds6

About bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate

bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate (PubChem CID 90015817) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate.

Molecular Properties

Compound Namebis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate
PubChem CID90015817
Molecular FormulaC29H28N6O5
Molecular Weight540.58 g/mol
Exact Mass540.21
IUPAC Namebis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate
SMILESCOc1cc(C#N)c(N2CCCCC2)c(C#N)c1OC(=O)Oc1c(OC)cc(C#N)c(N2CCCCC2)c1C#N
InChIInChI=1S/C29H28N6O5/c1-37-23-13-19(15-30)25(34-9-5-3-6-10-34)21(17-32)27(23)39-29(36)40-28-22(18-33)26(35-11-7-4-8-12-35)20(16-31)14-24(28)38-2/h13-14H,3-12H2,1-2H3
InChIKeyYGFNFEOUPSDHFZ-UHFFFAOYSA-N
XLogP4.75
TPSA155.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate?
The IUPAC name of bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate (CID 90015817) is bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate.
What is the SMILES notation for bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate?
The canonical SMILES for bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate is COc1cc(C#N)c(N2CCCCC2)c(C#N)c1OC(=O)Oc1c(OC)cc(C#N)c(N2CCCCC2)c1C#N.
What is the InChIKey of bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate?
The InChIKey is YGFNFEOUPSDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-37-23-13-19(15-30)25(34-9-5-3-6-10-34)21(17-32)27(23)39-29(36)40-28-22(18-33)26(35-11-7-4-8-12-35)20(16-31)14-24(28)38-2/h13-14H,3-12H2,1-2H3.
What are the key properties of bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate?
bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate has a molecular weight of 540.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dicyano-6-methoxy-3-piperidin-1-ylphenyl) carbonate is sourced from PubChem (CID 90015817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).