benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate

C28H22N4O4 — CID 142744377

IUPACbenzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate
SMILESO=C(NC(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)nc2ccccn12)OCc1ccccc1
InChIInChI=1S/C28H22N4O4/c33-28(36-19-20-9-3-1-4-10-20)30-26(22-14-16-23(17-15-22)32(34)35)27-25(21-11-5-2-6-12-21)29-24-13-7-8-18-31(24)27/h1-18,26H,19H2,(H,30,33)
InChIKeyLQYHJVUMMXAHBM-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.93
Rot. Bonds7

About benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate

benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate (PubChem CID 142744377) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate
PubChem CID142744377
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Namebenzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate
SMILESO=C(NC(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)nc2ccccn12)OCc1ccccc1
InChIInChI=1S/C28H22N4O4/c33-28(36-19-20-9-3-1-4-10-20)30-26(22-14-16-23(17-15-22)32(34)35)27-25(21-11-5-2-6-12-21)29-24-13-7-8-18-31(24)27/h1-18,26H,19H2,(H,30,33)
InChIKeyLQYHJVUMMXAHBM-UHFFFAOYSA-N
XLogP5.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate (CID 142744377) is benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate is O=C(NC(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)nc2ccccn12)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate?
The InChIKey is LQYHJVUMMXAHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c33-28(36-19-20-9-3-1-4-10-20)30-26(22-14-16-23(17-15-22)32(34)35)27-25(21-11-5-2-6-12-21)29-24-13-7-8-18-31(24)27/h1-18,26H,19H2,(H,30,33).
What are the key properties of benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate?
benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate has a molecular weight of 478.51 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-nitrophenyl)-(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]carbamate is sourced from PubChem (CID 142744377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).