tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate

C30H35N7O4 — CID 140960979

IUPACtert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)cc2C)cnc1N
InChIInChI=1S/C30H35N7O4/c1-19-17-21(28(38)36-13-8-14-37(16-15-36)29(39)41-30(2,3)4)11-12-22(19)23-18-34-25(31)24(35-23)27(33)40-26(32)20-9-6-5-7-10-20/h5-7,9-12,17-18,32-33H,8,13-16H2,1-4H3,(H2,31,34)/b32-26+,33-27-
InChIKeyNDWZENATFLRDJR-PFAPNZNNSA-N
MW557.66 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate (PubChem CID 140960979) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate
PubChem CID140960979
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Nametert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)cc2C)cnc1N
InChIInChI=1S/C30H35N7O4/c1-19-17-21(28(38)36-13-8-14-37(16-15-36)29(39)41-30(2,3)4)11-12-22(19)23-18-34-25(31)24(35-23)27(33)40-26(32)20-9-6-5-7-10-20/h5-7,9-12,17-18,32-33H,8,13-16H2,1-4H3,(H2,31,34)/b32-26+,33-27-
InChIKeyNDWZENATFLRDJR-PFAPNZNNSA-N
XLogP4.48
TPSA158.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.48
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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Related Compounds

benzenecarboximidoyl 3-amino-6-(2-methylsulfanylphenyl)pyrazine-2-carboximidate
CID 89062449
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 104933218
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
CID 160695960
tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 118516021
tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 68651679
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
3-amino-6-bromo-N-[2-(3-methylthiophen-2-yl)-2-oxoethyl]pyrazine-2-carboxamide;3-amino-6-bromopyrazine-2-carboxylic acid;2-(6-bromo-3-methylpyrazin-2-yl)-5-(3-methylthiophen-2-yl)-1,3,4-oxadiazole;5-bromo-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;tert-butyl 4-[3-cyano-4-[5-methyl-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carboxylate;5-(1,4-diazepane-1-carbonyl)-2-[5-methyl-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile
CID 159902745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate (CID 140960979) is tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)cc2C)cnc1N.
What is the InChIKey of tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is NDWZENATFLRDJR-PFAPNZNNSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-19-17-21(28(38)36-13-8-14-37(16-15-36)29(39)41-30(2,3)4)11-12-22(19)23-18-34-25(31)24(35-23)27(33)40-26(32)20-9-6-5-7-10-20/h5-7,9-12,17-18,32-33H,8,13-16H2,1-4H3,(H2,31,34)/b32-26+,33-27-.
What are the key properties of tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-amino-6-[C-(benzenecarboximidoyloxy)carbonimidoyl]pyrazin-2-yl]-3-methylbenzoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 140960979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).