N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

C22H32N4O3 — CID 73216861

IUPACN-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCN3CCCCC3C)C=CC2C1=O
InChIInChI=1S/C22H32N4O3/c1-3-4-6-13-26-21(28)18-10-9-17(15-19(18)24-22(26)29)20(27)23-11-14-25-12-7-5-8-16(25)2/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H,23,27)
InChIKeyZNCMENQATBTCKT-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.68
Rot. Bonds8

About N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (PubChem CID 73216861) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
PubChem CID73216861
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCN3CCCCC3C)C=CC2C1=O
InChIInChI=1S/C22H32N4O3/c1-3-4-6-13-26-21(28)18-10-9-17(15-19(18)24-22(26)29)20(27)23-11-14-25-12-7-5-8-16(25)2/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H,23,27)
InChIKeyZNCMENQATBTCKT-UHFFFAOYSA-N
XLogP2.68
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (CID 73216861) is N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is CCCCCN1C(=O)N=C2C=C(C(=O)NCCN3CCCCC3C)C=CC2C1=O.
What is the InChIKey of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The InChIKey is ZNCMENQATBTCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-3-4-6-13-26-21(28)18-10-9-17(15-19(18)24-22(26)29)20(27)23-11-14-25-12-7-5-8-16(25)2/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 73216861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).