benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate

C25H25N5O7 — CID 123646818

IUPACbenzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(CC(NC(=O)OCc3ccccc3)N3CCOC3=O)n[nH]c2=O)cc1
InChIInChI=1S/C25H25N5O7/c1-35-23(32)26-18-9-7-17(8-10-18)20-13-19(28-29-22(20)31)14-21(30-11-12-36-25(30)34)27-24(33)37-15-16-5-3-2-4-6-16/h2-10,13,21H,11-12,14-15H2,1H3,(H,26,32)(H,27,33)(H,29,31)
InChIKeyHBZGXNYBXRWPAB-UHFFFAOYSA-N
MW507.50 g/mol
LogP2.86
Rot. Bonds8

About benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate

benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate (PubChem CID 123646818) has the molecular formula C25H25N5O7 and a molecular weight of 507.50 g/mol. Its IUPAC name is benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate
PubChem CID123646818
Molecular FormulaC25H25N5O7
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC Namebenzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(CC(NC(=O)OCc3ccccc3)N3CCOC3=O)n[nH]c2=O)cc1
InChIInChI=1S/C25H25N5O7/c1-35-23(32)26-18-9-7-17(8-10-18)20-13-19(28-29-22(20)31)14-21(30-11-12-36-25(30)34)27-24(33)37-15-16-5-3-2-4-6-16/h2-10,13,21H,11-12,14-15H2,1H3,(H,26,32)(H,27,33)(H,29,31)
InChIKeyHBZGXNYBXRWPAB-UHFFFAOYSA-N
XLogP2.86
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
CID 66698610
methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate
CID 66698589
benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate
CID 139117529
2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169407396
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 59898585
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
CID 154607994
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116
[1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate
CID 142657362
benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
CID 22403841

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate (CID 123646818) is benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate is COC(=O)Nc1ccc(-c2cc(CC(NC(=O)OCc3ccccc3)N3CCOC3=O)n[nH]c2=O)cc1.
What is the InChIKey of benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate?
The InChIKey is HBZGXNYBXRWPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O7/c1-35-23(32)26-18-9-7-17(8-10-18)20-13-19(28-29-22(20)31)14-21(30-11-12-36-25(30)34)27-24(33)37-15-16-5-3-2-4-6-16/h2-10,13,21H,11-12,14-15H2,1H3,(H,26,32)(H,27,33)(H,29,31).
What are the key properties of benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate?
benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate has a molecular weight of 507.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate is sourced from PubChem (CID 123646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).