N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

C23H34N4O3 — CID 73217511

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCN3C(C)CCCC3C)C=CC2C1=O
InChIInChI=1S/C23H34N4O3/c1-4-5-6-13-27-22(29)19-11-10-18(15-20(19)25-23(27)30)21(28)24-12-14-26-16(2)8-7-9-17(26)3/h10-11,15-17,19H,4-9,12-14H2,1-3H3,(H,24,28)
InChIKeyPZELBRBOWMCJGX-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.07
Rot. Bonds8

About N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (PubChem CID 73217511) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
PubChem CID73217511
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCN3C(C)CCCC3C)C=CC2C1=O
InChIInChI=1S/C23H34N4O3/c1-4-5-6-13-27-22(29)19-11-10-18(15-20(19)25-23(27)30)21(28)24-12-14-26-16(2)8-7-9-17(26)3/h10-11,15-17,19H,4-9,12-14H2,1-3H3,(H,24,28)
InChIKeyPZELBRBOWMCJGX-UHFFFAOYSA-N
XLogP3.07
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.07
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-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (CID 73217511) is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is CCCCCN1C(=O)N=C2C=C(C(=O)NCCN3C(C)CCCC3C)C=CC2C1=O.
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The InChIKey is PZELBRBOWMCJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-4-5-6-13-27-22(29)19-11-10-18(15-20(19)25-23(27)30)21(28)24-12-14-26-16(2)8-7-9-17(26)3/h10-11,15-17,19H,4-9,12-14H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 73217511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).