tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate

C24H36N4O3 — CID 22405353

IUPACtert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate
SMILESCCCN1C(=O)C(N)N=C(C2CC(C)(C)CCN2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H36N4O3/c1-7-13-27-17-11-9-8-10-16(17)19(26-20(25)21(27)29)18-15-24(5,6)12-14-28(18)22(30)31-23(2,3)4/h8-11,18,20H,7,12-15,25H2,1-6H3
InChIKeyCIKWFWVTCQNEPA-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate

tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate (PubChem CID 22405353) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate
PubChem CID22405353
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Nametert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate
SMILESCCCN1C(=O)C(N)N=C(C2CC(C)(C)CCN2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H36N4O3/c1-7-13-27-17-11-9-8-10-16(17)19(26-20(25)21(27)29)18-15-24(5,6)12-14-28(18)22(30)31-23(2,3)4/h8-11,18,20H,7,12-15,25H2,1-6H3
InChIKeyCIKWFWVTCQNEPA-UHFFFAOYSA-N
XLogP3.94
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-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 (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate
CID 10836933
tert-butyl 2-(2-aminobenzoyl)-4,4-dimethylpiperidine-1-carboxylate
CID 10640342
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
CID 67658000
CID 163823517
CID 163823517
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 162412549
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate
CID 57073769
tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate
CID 139037486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate (CID 22405353) is tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate is CCCN1C(=O)C(N)N=C(C2CC(C)(C)CCN2C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate?
The InChIKey is CIKWFWVTCQNEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-7-13-27-17-11-9-8-10-16(17)19(26-20(25)21(27)29)18-15-24(5,6)12-14-28(18)22(30)31-23(2,3)4/h8-11,18,20H,7,12-15,25H2,1-6H3.
What are the key properties of tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate?
tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 22405353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).