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

C27H36N4O4 — CID 66961109

IUPACtert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(2-methyl-3-pyridinyl)methyl]carbamate
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3C)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C27H36N4O4/c1-9-31-21-13-12-19(15-22(21)29(8)23(32)27(6,7)24(31)33)16-30(25(34)35-26(3,4)5)17-20-11-10-14-28-18(20)2/h10-15H,9,16-17H2,1-8H3
InChIKeyRGURMWDSVFMCCO-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(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-[(2-methyl-3-pyridinyl)methyl]carbamate (PubChem CID 66961109) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 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-methyl-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-methyl-3-pyridinyl)methyl]carbamate
PubChem CID66961109
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nametert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(2-methyl-3-pyridinyl)methyl]carbamate
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3C)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C27H36N4O4/c1-9-31-21-13-12-19(15-22(21)29(8)23(32)27(6,7)24(31)33)16-30(25(34)35-26(3,4)5)17-20-11-10-14-28-18(20)2/h10-15H,9,16-17H2,1-8H3
InChIKeyRGURMWDSVFMCCO-UHFFFAOYSA-N
XLogP4.68
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-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-[(2-methyl-3-pyridinyl)methyl]carbamate (CID 66961109) is tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(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-[(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-[(2-methyl-3-pyridinyl)methyl]carbamate is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3C)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-methyl-3-pyridinyl)methyl]carbamate?
The InChIKey is RGURMWDSVFMCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-9-31-21-13-12-19(15-22(21)29(8)23(32)27(6,7)24(31)33)16-30(25(34)35-26(3,4)5)17-20-11-10-14-28-18(20)2/h10-15H,9,16-17H2,1-8H3.
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-methyl-3-pyridinyl)methyl]carbamate?
tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(2-methyl-3-pyridinyl)methyl]carbamate has a molecular weight of 480.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 66961109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).