1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

C23H32N5O4+ — CID 4059284

IUPAC1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCCn1c(=O)n(CC(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c(=O)c2ccccc21
InChIInChI=1S/C23H31N5O4/c1-2-27-18-9-5-4-8-17(18)20(30)28(22(27)32)16-19(29)25-14-10-23(11-15-25,21(24)31)26-12-6-3-7-13-26/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,31)/p+1
InChIKeyCEAMRJTZZRVHSU-UHFFFAOYSA-O
MW442.54 g/mol
LogP-0.90
Rot. Bonds5

About 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (PubChem CID 4059284) has the molecular formula C23H32N5O4+ and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
PubChem CID4059284
Molecular FormulaC23H32N5O4+
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCCn1c(=O)n(CC(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c(=O)c2ccccc21
InChIInChI=1S/C23H31N5O4/c1-2-27-18-9-5-4-8-17(18)20(30)28(22(27)32)16-19(29)25-14-10-23(11-15-25,21(24)31)26-12-6-3-7-13-26/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,31)/p+1
InChIKeyCEAMRJTZZRVHSU-UHFFFAOYSA-O
XLogP-0.90
TPSA111.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (CID 4059284) is 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is CCn1c(=O)n(CC(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c(=O)c2ccccc21.
What is the InChIKey of 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The InChIKey is CEAMRJTZZRVHSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5O4/c1-2-27-18-9-5-4-8-17(18)20(30)28(22(27)32)16-19(29)25-14-10-23(11-15-25,21(24)31)26-12-6-3-7-13-26/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,31)/p+1.
What are the key properties of 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide has a molecular weight of 442.54 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 4059284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).