tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate

C28H38N4O5 — CID 70657550

About tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate

tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate (PubChem CID 70657550) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate
• PubChem CID: 70657550
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3ccc(OC)nc3C)C(=O)OC(C)(C)C)ccc21
• InChI: InChI=1S/C28H38N4O5/c1-10-32-21-13-11-19(15-22(21)30(8)24(33)28(6,7)25(32)34)16-31(26(35)37-27(3,4)5)17-20-12-14-23(36-9)29-18(20)2/h11-15H,10,16-17H2,1-9H3
• InChIKey: LUWBIXSQXAKHQA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 92.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate (CID 70657550) is tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3ccc(OC)nc3C)C(=O)OC(C)(C)C)ccc21.

What is the InChIKey of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate?

The InChIKey is LUWBIXSQXAKHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-10-32-21-13-11-19(15-22(21)30(8)24(33)28(6,7)25(32)34)16-31(26(35)37-27(3,4)5)17-20-12-14-23(36-9)29-18(20)2/h11-15H,10,16-17H2,1-9H3.

What are the key properties of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate?

tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 70657550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).