tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate

C21H28N4O4 — CID 137291097

IUPACtert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H28N4O4/c1-14-13-24(20(28)29-21(2,3)4)11-12-25(14)18(26)10-9-17-22-16-8-6-5-7-15(16)19(27)23-17/h5-8,14H,9-13H2,1-4H3,(H,22,23,27)/t14-/m1/s1
InChIKeyUWTKNJQXUBWFTO-CQSZACIVSA-N
MW400.48 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 137291097) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
PubChem CID137291097
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H28N4O4/c1-14-13-24(20(28)29-21(2,3)4)11-12-25(14)18(26)10-9-17-22-16-8-6-5-7-15(16)19(27)23-17/h5-8,14H,9-13H2,1-4H3,(H,22,23,27)/t14-/m1/s1
InChIKeyUWTKNJQXUBWFTO-CQSZACIVSA-N
XLogP2.32
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 137303622
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
CID 56785244
6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137289702
2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-3H-quinazolin-4-one
CID 135587910
2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398190
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
3-(4-oxo-3H-quinazolin-2-yl)-N-prop-2-ynylpropanamide
CID 135687166
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]morpholine-2-carbonitrile
CID 154859618

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate (CID 137291097) is tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is UWTKNJQXUBWFTO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-13-24(20(28)29-21(2,3)4)11-12-25(14)18(26)10-9-17-22-16-8-6-5-7-15(16)19(27)23-17/h5-8,14H,9-13H2,1-4H3,(H,22,23,27)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 137291097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).