[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C23H24N4O4 — CID 135745906

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H24N4O4/c1-15(20-25-19-10-6-5-9-18(19)21(28)26-20)31-22(29)16-11-13-27(14-12-16)23(30)24-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,24,30)(H,25,26,28)/t15-/m0/s1
InChIKeySMGGOIGLIAHUQS-HNNXBMFYSA-N
MW420.47 g/mol
LogP3.47
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 135745906) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID135745906
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H24N4O4/c1-15(20-25-19-10-6-5-9-18(19)21(28)26-20)31-22(29)16-11-13-27(14-12-16)23(30)24-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,24,30)(H,25,26,28)/t15-/m0/s1
InChIKeySMGGOIGLIAHUQS-HNNXBMFYSA-N
XLogP3.47
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-N-phenylpiperidine-4-carboxamide
CID 135751825
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
CID 136680676
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 135893462
ethyl 1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-4-carboxylate
CID 135612942
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836505
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 135753997
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate
CID 135582879
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 135745906) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is SMGGOIGLIAHUQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15(20-25-19-10-6-5-9-18(19)21(28)26-20)31-22(29)16-11-13-27(14-12-16)23(30)24-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,24,30)(H,25,26,28)/t15-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 135745906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).