benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate

C29H27N6O6S+ — CID 172850700

About benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate

benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate (PubChem CID 172850700) has the molecular formula C29H27N6O6S+ and a molecular weight of 587.64 g/mol. Its IUPAC name is benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate
• PubChem CID: 172850700
• Molecular Formula: C29H27N6O6S+
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.17
• IUPAC Name: benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate
• SMILES: Cc1cc(C2=NN(c3nnc(C(=O)OCc4ccccc4)[s+]3CN)[C@H](C)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H27N6O6S/c1-17-10-20(8-9-23(17)35(37)38)26-22-13-25-24(40-16-41-25)12-21(22)11-18(2)34(33-26)29-32-31-27(42(29)15-30)28(36)39-14-19-6-4-3-5-7-19/h3-10,12-13,18H,11,14-16,30H2,1-2H3/q+1/t18-,42?/m1/s1
• InChIKey: YAJQVQLATCFZDC-FZHZQARLSA-N
• XLogP: 4.65
• TPSA: 155.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate?

The IUPAC name of benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate (CID 172850700) is benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate.

What is the SMILES notation for benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate?

The canonical SMILES for benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate is Cc1cc(C2=NN(c3nnc(C(=O)OCc4ccccc4)[s+]3CN)[C@H](C)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-].

What is the InChIKey of benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate?

The InChIKey is YAJQVQLATCFZDC-FZHZQARLSA-N. The full InChI is InChI=1S/C29H27N6O6S/c1-17-10-20(8-9-23(17)35(37)38)26-22-13-25-24(40-16-41-25)12-21(22)11-18(2)34(33-26)29-32-31-27(42(29)15-30)28(36)39-14-19-6-4-3-5-7-19/h3-10,12-13,18H,11,14-16,30H2,1-2H3/q+1/t18-,42?/m1/s1.

What are the key properties of benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate?

benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate is sourced from PubChem (CID 172850700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).