tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C32H34ClN5O2 — CID 177369107

IUPACtert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(Cl)ccc(N=C(c4ccccc4)c4ccccc4)c23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H34ClN5O2/c1-21-19-38(31(39)40-32(3,4)5)22(2)18-37(21)30-27-26(17-16-25(33)29(27)34-20-35-30)36-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,20-22H,18-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyHIRCJQPYEDGTFD-FCHUYYIVSA-N
MW556.11 g/mol
LogP7.29
Rot. Bonds4

About tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 177369107) has the molecular formula C32H34ClN5O2 and a molecular weight of 556.11 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID177369107
Molecular FormulaC32H34ClN5O2
Molecular Weight556.11 g/mol
Exact Mass555.24
IUPAC Nametert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(Cl)ccc(N=C(c4ccccc4)c4ccccc4)c23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H34ClN5O2/c1-21-19-38(31(39)40-32(3,4)5)22(2)18-37(21)30-27-26(17-16-25(33)29(27)34-20-35-30)36-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,20-22H,18-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyHIRCJQPYEDGTFD-FCHUYYIVSA-N
XLogP7.29
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177369103
tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
CID 177369017
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 (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 154644346
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175580598
tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580523
tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580560
tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580253
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 177369107) is tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c(Cl)ccc(N=C(c4ccccc4)c4ccccc4)c23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is HIRCJQPYEDGTFD-FCHUYYIVSA-N. The full InChI is InChI=1S/C32H34ClN5O2/c1-21-19-38(31(39)40-32(3,4)5)22(2)18-37(21)30-27-26(17-16-25(33)29(27)34-20-35-30)36-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,20-22H,18-19H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 556.11 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177369107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).