tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate

C18H27N3O4 — CID 119050189

IUPACtert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CCc2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-10-4-9-20(11-12-21)16(23)8-6-14-5-7-15(22)19-13-14/h5,7,13H,4,6,8-12H2,1-3H3,(H,19,22)
InChIKeyMRMPRZGEGCJWHX-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 119050189) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID119050189
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CCc2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-10-4-9-20(11-12-21)16(23)8-6-14-5-7-15(22)19-13-14/h5,7,13H,4,6,8-12H2,1-3H3,(H,19,22)
InChIKeyMRMPRZGEGCJWHX-UHFFFAOYSA-N
XLogP1.78
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854
tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
CID 22027825
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate
CID 70088810
tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate
CID 125425975
tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 95752583
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 31517544
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate (CID 119050189) is tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)CCc2ccc(=O)[nH]c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is MRMPRZGEGCJWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-10-4-9-20(11-12-21)16(23)8-6-14-5-7-15(22)19-13-14/h5,7,13H,4,6,8-12H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 119050189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).