tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate

C25H30N4O2 — CID 177369017

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(-c4ccccc4)cccc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N4O2/c1-17-15-29(24(30)31-25(3,4)5)18(2)14-28(17)23-21-13-9-12-20(22(21)26-16-27-23)19-10-7-6-8-11-19/h6-13,16-18H,14-15H2,1-5H3/t17-,18+/m0/s1
InChIKeyKMMIZNAGGODADU-ZWKOTPCHSA-N
MW418.54 g/mol
LogP5.13
Rot. Bonds2

About tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 177369017) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID177369017
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(-c4ccccc4)cccc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N4O2/c1-17-15-29(24(30)31-25(3,4)5)18(2)14-28(17)23-21-13-9-12-20(22(21)26-16-27-23)19-10-7-6-8-11-19/h6-13,16-18H,14-15H2,1-5H3/t17-,18+/m0/s1
InChIKeyKMMIZNAGGODADU-ZWKOTPCHSA-N
XLogP5.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-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 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580617
tert-butyl (2S)-2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580619
tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile
CID 177369134
tert-butyl (2R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 154644346
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177369107
tert-butyl (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580591
tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177369103
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate (CID 177369017) is tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c(-c4ccccc4)cccc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is KMMIZNAGGODADU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-15-29(24(30)31-25(3,4)5)18(2)14-28(17)23-21-13-9-12-20(22(21)26-16-27-23)19-10-7-6-8-11-19/h6-13,16-18H,14-15H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 177369017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).