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

C28H38N4O5 — CID 67985031

IUPACtert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3COC)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H38N4O5/c1-9-32-22-13-12-19(15-23(22)30(7)24(33)28(5,6)25(32)34)16-31(26(35)37-27(2,3)4)17-20-11-10-14-29-21(20)18-36-8/h10-15H,9,16-18H2,1-8H3
InChIKeyWEXJUYFMLQHIDL-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.52
Rot. Bonds7

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

tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 67985031) 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-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate
PubChem CID67985031
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3COC)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H38N4O5/c1-9-32-22-13-12-19(15-23(22)30(7)24(33)28(5,6)25(32)34)16-31(26(35)37-27(2,3)4)17-20-11-10-14-29-21(20)18-36-8/h10-15H,9,16-18H2,1-8H3
InChIKeyWEXJUYFMLQHIDL-UHFFFAOYSA-N
XLogP4.52
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-7-yl)methyl((2-(hydroxymethyl)pyridin-3-yl)methyl)carbamate
CID 66959969
1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
CID 66960486
7-[[[2-(Ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 66960919
N-(1-Ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-7-ylmethyl)-N-(2-methyl-pyridin-3-ylmethyl)carbamic acid tert-butyl ester
CID 66961109
tert-butyl N-[[2-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate
CID 67985033
tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate
CID 67985365
1-Ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 67985368
7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione
CID 70656427
1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
CID 70656440
1-Cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 70656570
[3-[[(1-Ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate
CID 70656600
[3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate
CID 70656601

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-[[2-(methoxymethyl)-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-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate (CID 67985031) is tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(methoxymethyl)-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-[[2-(methoxymethyl)-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-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3COC)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-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is WEXJUYFMLQHIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-9-32-22-13-12-19(15-23(22)30(7)24(33)28(5,6)25(32)34)16-31(26(35)37-27(2,3)4)17-20-11-10-14-29-21(20)18-36-8/h10-15H,9,16-18H2,1-8H3.
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-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 4.52, 7 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-[[2-(methoxymethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 67985031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).