tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate

C20H30BrN3O4 — CID 55638839

IUPACtert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)Cn2cc(Br)ccc2=O)CCCCCC1
InChIInChI=1S/C20H30BrN3O4/c1-19(2,3)28-18(27)23-20(10-6-4-5-7-11-20)14-22-16(25)13-24-12-15(21)8-9-17(24)26/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyPFCZUCCYIDPNPH-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.34
Rot. Bonds5

About tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 55638839) has the molecular formula C20H30BrN3O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate
PubChem CID55638839
Molecular FormulaC20H30BrN3O4
Molecular Weight456.38 g/mol
Exact Mass455.14
IUPAC Nametert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)Cn2cc(Br)ccc2=O)CCCCCC1
InChIInChI=1S/C20H30BrN3O4/c1-19(2,3)28-18(27)23-20(10-6-4-5-7-11-20)14-22-16(25)13-24-12-15(21)8-9-17(24)26/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyPFCZUCCYIDPNPH-UHFFFAOYSA-N
XLogP3.34
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate (CID 55638839) is tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)Cn2cc(Br)ccc2=O)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is PFCZUCCYIDPNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O4/c1-19(2,3)28-18(27)23-20(10-6-4-5-7-11-20)14-22-16(25)13-24-12-15(21)8-9-17(24)26/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 456.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 55638839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).