benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate

C22H26ClN3O2 — CID 87167407

IUPACbenzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate
SMILESCC1(C)CCc2nc(C3CCCN3C(=O)OCc3ccccc3)nc(Cl)c2C1
InChIInChI=1S/C22H26ClN3O2/c1-22(2)11-10-17-16(13-22)19(23)25-20(24-17)18-9-6-12-26(18)21(27)28-14-15-7-4-3-5-8-15/h3-5,7-8,18H,6,9-14H2,1-2H3
InChIKeyIBEVMRJIEPMZGZ-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.12
Rot. Bonds3

About benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate

benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 87167407) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate
PubChem CID87167407
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Namebenzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate
SMILESCC1(C)CCc2nc(C3CCCN3C(=O)OCc3ccccc3)nc(Cl)c2C1
InChIInChI=1S/C22H26ClN3O2/c1-22(2)11-10-17-16(13-22)19(23)25-20(24-17)18-9-6-12-26(18)21(27)28-14-15-7-4-3-5-8-15/h3-5,7-8,18H,6,9-14H2,1-2H3
InChIKeyIBEVMRJIEPMZGZ-UHFFFAOYSA-N
XLogP5.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 86720303
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262357

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate (CID 87167407) is benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate is CC1(C)CCc2nc(C3CCCN3C(=O)OCc3ccccc3)nc(Cl)c2C1.
What is the InChIKey of benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is IBEVMRJIEPMZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-22(2)11-10-17-16(13-22)19(23)25-20(24-17)18-9-6-12-26(18)21(27)28-14-15-7-4-3-5-8-15/h3-5,7-8,18H,6,9-14H2,1-2H3.
What are the key properties of benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate?
benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 399.92 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87167407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).