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

C22H29N3O3 — CID 73218333

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCC3=CCCCC3)C=CC2C1=O
InChIInChI=1S/C22H29N3O3/c1-2-3-7-14-25-21(27)18-11-10-17(15-19(18)24-22(25)28)20(26)23-13-12-16-8-5-4-6-9-16/h8,10-11,15,18H,2-7,9,12-14H2,1H3,(H,23,26)
InChIKeyGHIASBDWHKVGKY-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.70
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (PubChem CID 73218333) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
PubChem CID73218333
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCC3=CCCCC3)C=CC2C1=O
InChIInChI=1S/C22H29N3O3/c1-2-3-7-14-25-21(27)18-11-10-17(15-19(18)24-22(25)28)20(26)23-13-12-16-8-5-4-6-9-16/h8,10-11,15,18H,2-7,9,12-14H2,1H3,(H,23,26)
InChIKeyGHIASBDWHKVGKY-UHFFFAOYSA-N
XLogP3.70
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinoxaline-6-carboxamide
CID 73401189
2-(1-Aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one
CID 153494813
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide
CID 164970114
N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73215559
7-(4-methylpiperazine-1-carbonyl)-3-pentyl-4aH-quinazoline-2,4-dione
CID 73216735
N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73216861
N-(2-methoxyethyl)-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73216907
N-cyclopentyl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73216984
N-cyclohexyl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73217208
2,4-dioxo-3-pentyl-N-(2-pyrrolidin-1-ylethyl)-4aH-quinazoline-7-carboxamide
CID 73217210
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73217511
3-(2-methoxyethyl)-N-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide
CID 73217512

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (CID 73218333) is N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is CCCCCN1C(=O)N=C2C=C(C(=O)NCCC3=CCCCC3)C=CC2C1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The InChIKey is GHIASBDWHKVGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-3-7-14-25-21(27)18-11-10-17(15-19(18)24-22(25)28)20(26)23-13-12-16-8-5-4-6-9-16/h8,10-11,15,18H,2-7,9,12-14H2,1H3,(H,23,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 73218333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).