methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate

C20H23N3O6 — CID 135473637

IUPACmethyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H23N3O6/c1-28-20(27)13-8-10-23(11-9-13)17(24)12-29-18(25)7-6-16-21-15-5-3-2-4-14(15)19(26)22-16/h2-5,13H,6-12H2,1H3,(H,21,22,26)
InChIKeyDPBSRQSRHKKZRD-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.81
Rot. Bonds6

About methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate

methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate (PubChem CID 135473637) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate
PubChem CID135473637
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Namemethyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H23N3O6/c1-28-20(27)13-8-10-23(11-9-13)17(24)12-29-18(25)7-6-16-21-15-5-3-2-4-14(15)19(26)22-16/h2-5,13H,6-12H2,1H3,(H,21,22,26)
InChIKeyDPBSRQSRHKKZRD-UHFFFAOYSA-N
XLogP0.81
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate (CID 135473637) is methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate?
The InChIKey is DPBSRQSRHKKZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-28-20(27)13-8-10-23(11-9-13)17(24)12-29-18(25)7-6-16-21-15-5-3-2-4-14(15)19(26)22-16/h2-5,13H,6-12H2,1H3,(H,21,22,26).
What are the key properties of methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135473637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).