methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate

C26H27N7O4 — CID 59472410

IUPACmethyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)OC)CC3)cc2)cnc1N
InChIInChI=1S/C26H27N7O4/c1-36-26(35)33-13-5-12-32(14-15-33)25(34)19-10-8-17(9-11-19)20-16-30-22(27)21(31-20)24(29)37-23(28)18-6-3-2-4-7-18/h2-4,6-11,16,28-29H,5,12-15H2,1H3,(H2,27,30)/b28-23+,29-24-
InChIKeySMPPLSWFKSLSTM-ABHBNJMISA-N
MW501.55 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate

methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate (PubChem CID 59472410) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate
PubChem CID59472410
Molecular FormulaC26H27N7O4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Namemethyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)OC)CC3)cc2)cnc1N
InChIInChI=1S/C26H27N7O4/c1-36-26(35)33-13-5-12-32(14-15-33)25(34)19-10-8-17(9-11-19)20-16-30-22(27)21(31-20)24(29)37-23(28)18-6-3-2-4-7-18/h2-4,6-11,16,28-29H,5,12-15H2,1H3,(H2,27,30)/b28-23+,29-24-
InChIKeySMPPLSWFKSLSTM-ABHBNJMISA-N
XLogP3.01
TPSA158.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate (CID 59472410) is methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)OC)CC3)cc2)cnc1N.
What is the InChIKey of methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is SMPPLSWFKSLSTM-ABHBNJMISA-N. The full InChI is InChI=1S/C26H27N7O4/c1-36-26(35)33-13-5-12-32(14-15-33)25(34)19-10-8-17(9-11-19)20-16-30-22(27)21(31-20)24(29)37-23(28)18-6-3-2-4-7-18/h2-4,6-11,16,28-29H,5,12-15H2,1H3,(H2,27,30)/b28-23+,29-24-.
What are the key properties of methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate?
methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 501.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 59472410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).