diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate

C34H35NO4 — CID 56650472

IUPACdiethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2CCCCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C34H35NO4/c1-3-38-32(36)30-28(25-16-8-5-9-17-25)24-34(26-18-10-6-11-19-26,27-20-12-7-13-21-27)29-22-14-15-23-35(29)31(30)33(37)39-4-2/h5-13,16-21,24,29H,3-4,14-15,22-23H2,1-2H3
InChIKeyFMUCCAHNWRKKQK-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.30
Rot. Bonds7

About diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate

diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate (PubChem CID 56650472) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate
PubChem CID56650472
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Namediethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2CCCCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C34H35NO4/c1-3-38-32(36)30-28(25-16-8-5-9-17-25)24-34(26-18-10-6-11-19-26,27-20-12-7-13-21-27)29-22-14-15-23-35(29)31(30)33(37)39-4-2/h5-13,16-21,24,29H,3-4,14-15,22-23H2,1-2H3
InChIKeyFMUCCAHNWRKKQK-UHFFFAOYSA-N
XLogP6.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate (CID 56650472) is diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2CCCCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate?
The InChIKey is FMUCCAHNWRKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO4/c1-3-38-32(36)30-28(25-16-8-5-9-17-25)24-34(26-18-10-6-11-19-26,27-20-12-7-13-21-27)29-22-14-15-23-35(29)31(30)33(37)39-4-2/h5-13,16-21,24,29H,3-4,14-15,22-23H2,1-2H3.
What are the key properties of diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate?
diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate has a molecular weight of 521.66 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).