dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate

C27H28N2O5 — CID 22296360

IUPACdimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate
SMILESCCN(C(=O)C1=CN(Cc2ccccc2)[C@@H]2C(C(=O)OC)=C(C(=O)OC)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-4-29(20-13-9-6-10-14-20)25(30)19-15-21-22(26(31)33-2)23(27(32)34-3)24(21)28(17-19)16-18-11-7-5-8-12-18/h5-14,17,21,24H,4,15-16H2,1-3H3/t21-,24-/m0/s1
InChIKeyHQEUYRFKLPKHEJ-URXFXBBRSA-N
MW460.53 g/mol
LogP3.47
Rot. Bonds7

About dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate

dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate (PubChem CID 22296360) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate
PubChem CID22296360
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Namedimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate
SMILESCCN(C(=O)C1=CN(Cc2ccccc2)[C@@H]2C(C(=O)OC)=C(C(=O)OC)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-4-29(20-13-9-6-10-14-20)25(30)19-15-21-22(26(31)33-2)23(27(32)34-3)24(21)28(17-19)16-18-11-7-5-8-12-18/h5-14,17,21,24H,4,15-16H2,1-3H3/t21-,24-/m0/s1
InChIKeyHQEUYRFKLPKHEJ-URXFXBBRSA-N
XLogP3.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927649
methyl 2-[ethyl(phenyl)carbamoyl]cyclopentene-1-carboxylate
CID 11043944
methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927653
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
N,N'-diethyl-N,N'-diphenylpropanediamide
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CID 101017502
2-(cyclopropanecarbonylcarbamothioylamino)-N-ethyl-N-phenylbenzamide
CID 17186809
methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 17186778
N-ethyl-N-phenylcyclobutanecarboxamide
CID 39946342
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
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CID 59546408
1-N-benzyl-1-N,4-N-diethyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047506

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate (CID 22296360) is dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate is CCN(C(=O)C1=CN(Cc2ccccc2)[C@@H]2C(C(=O)OC)=C(C(=O)OC)[C@@H]2C1)c1ccccc1.
What is the InChIKey of dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate?
The InChIKey is HQEUYRFKLPKHEJ-URXFXBBRSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-29(20-13-9-6-10-14-20)25(30)19-15-21-22(26(31)33-2)23(27(32)34-3)24(21)28(17-19)16-18-11-7-5-8-12-18/h5-14,17,21,24H,4,15-16H2,1-3H3/t21-,24-/m0/s1.
What are the key properties of dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate?
dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate is sourced from PubChem (CID 22296360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).