(3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C25H27ClN4O5 — CID 90983235

IUPAC(3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCC(C(N)=O)C(OC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1)N1CCCCC1
InChIInChI=1S/C25H27ClN4O5/c1-15(21(27)31)23(29-11-3-2-4-12-29)35-24(33)17-7-10-19-20(13-17)28-25(34)30(22(19)32)14-16-5-8-18(26)9-6-16/h5-10,13,15,23H,2-4,11-12,14H2,1H3,(H2,27,31)(H,28,34)
InChIKeyABOIDTQWRNVSGV-UHFFFAOYSA-N
MW498.97 g/mol
LogP2.48
Rot. Bonds7

About (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

(3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 90983235) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name(3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID90983235
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name(3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCC(C(N)=O)C(OC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1)N1CCCCC1
InChIInChI=1S/C25H27ClN4O5/c1-15(21(27)31)23(29-11-3-2-4-12-29)35-24(33)17-7-10-19-20(13-17)28-25(34)30(22(19)32)14-16-5-8-18(26)9-6-16/h5-10,13,15,23H,2-4,11-12,14H2,1H3,(H2,27,31)(H,28,34)
InChIKeyABOIDTQWRNVSGV-UHFFFAOYSA-N
XLogP2.48
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 90983235) is (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is CC(C(N)=O)C(OC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1)N1CCCCC1.
What is the InChIKey of (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is ABOIDTQWRNVSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-15(21(27)31)23(29-11-3-2-4-12-29)35-24(33)17-7-10-19-20(13-17)28-25(34)30(22(19)32)14-16-5-8-18(26)9-6-16/h5-10,13,15,23H,2-4,11-12,14H2,1H3,(H2,27,31)(H,28,34).
What are the key properties of (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
(3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methyl-3-oxo-1-piperidin-1-ylpropyl) 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 90983235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).