benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C26H27N5O3 — CID 16662755

IUPACbenzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)C3CCC32)nc1
InChIInChI=1S/C26H27N5O3/c27-20-8-4-5-9-21(20)29-25(32)19-10-13-24(28-16-19)30-14-15-31(23-12-11-22(23)30)26(33)34-17-18-6-2-1-3-7-18/h1-10,13,16,22-23H,11-12,14-15,17,27H2,(H,29,32)
InChIKeyNIMMJDRNXJLBNG-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.91
Rot. Bonds5

About benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 16662755) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
PubChem CID16662755
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namebenzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)C3CCC32)nc1
InChIInChI=1S/C26H27N5O3/c27-20-8-4-5-9-21(20)29-25(32)19-10-13-24(28-16-19)30-14-15-31(23-12-11-22(23)30)26(33)34-17-18-6-2-1-3-7-18/h1-10,13,16,22-23H,11-12,14-15,17,27H2,(H,29,32)
InChIKeyNIMMJDRNXJLBNG-UHFFFAOYSA-N
XLogP3.91
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 16662755) is benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)C3CCC32)nc1.
What is the InChIKey of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is NIMMJDRNXJLBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-20-8-4-5-9-21(20)29-25(32)19-10-13-24(28-16-19)30-14-15-31(23-12-11-22(23)30)26(33)34-17-18-6-2-1-3-7-18/h1-10,13,16,22-23H,11-12,14-15,17,27H2,(H,29,32).
What are the key properties of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 16662755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).