7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one

C18H27N3O — CID 171606432

IUPAC7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one
SMILESCCN1Cc2c(cc(C(C)(C)C)cc2[C@@H]2CCCN2)NC1=O
InChIInChI=1S/C18H27N3O/c1-5-21-11-14-13(15-7-6-8-19-15)9-12(18(2,3)4)10-16(14)20-17(21)22/h9-10,15,19H,5-8,11H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyVEXOGPAKHQNCIJ-HNNXBMFYSA-N
MW301.43 g/mol
LogP3.78
Rot. Bonds2

About 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one

7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 171606432) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one
PubChem CID171606432
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one
SMILESCCN1Cc2c(cc(C(C)(C)C)cc2[C@@H]2CCCN2)NC1=O
InChIInChI=1S/C18H27N3O/c1-5-21-11-14-13(15-7-6-8-19-15)9-12(18(2,3)4)10-16(14)20-17(21)22/h9-10,15,19H,5-8,11H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyVEXOGPAKHQNCIJ-HNNXBMFYSA-N
XLogP3.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
CID 171606531
6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole
CID 170011367
[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
CID 171606770
4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
CID 171606635
4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline
CID 66519039
4-tert-butyl-2-methoxy-6-pyrrolidin-2-ylphenol
CID 117377260
2-(2-tert-butyl-5-ethylphenyl)pyrrolidine
CID 146753691
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 171606414
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 171606604
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 171606675
2-methyl-5-[(2S)-pyrrolidin-2-yl]-1H-pyridin-4-one
CID 131137914
2-tert-butyl-4-ethyl-5-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-one
CID 82271388

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one (CID 171606432) is 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one is CCN1Cc2c(cc(C(C)(C)C)cc2[C@@H]2CCCN2)NC1=O.
What is the InChIKey of 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is VEXOGPAKHQNCIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-5-21-11-14-13(15-7-6-8-19-15)9-12(18(2,3)4)10-16(14)20-17(21)22/h9-10,15,19H,5-8,11H2,1-4H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one?
7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 301.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 171606432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).