2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide

C25H30N4O3 — CID 110212997

IUPAC2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2ccc(C)cc2N3)cc1
InChIInChI=1S/C25H30N4O3/c1-16-4-7-19(8-5-16)15-26-23(31)18(3)29-13-12-25(11-10-22(29)30)27-21-14-17(2)6-9-20(21)24(32)28-25/h4-9,14,18,27H,10-13,15H2,1-3H3,(H,26,31)(H,28,32)
InChIKeyFVGDPJFKKQMKKR-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.87
Rot. Bonds4

About 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide

2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 110212997) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide
PubChem CID110212997
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2ccc(C)cc2N3)cc1
InChIInChI=1S/C25H30N4O3/c1-16-4-7-19(8-5-16)15-26-23(31)18(3)29-13-12-25(11-10-22(29)30)27-21-14-17(2)6-9-20(21)24(32)28-25/h4-9,14,18,27H,10-13,15H2,1-3H3,(H,26,31)(H,28,32)
InChIKeyFVGDPJFKKQMKKR-UHFFFAOYSA-N
XLogP2.87
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide (CID 110212997) is 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2ccc(C)cc2N3)cc1.
What is the InChIKey of 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is FVGDPJFKKQMKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16-4-7-19(8-5-16)15-26-23(31)18(3)29-13-12-25(11-10-22(29)30)27-21-14-17(2)6-9-20(21)24(32)28-25/h4-9,14,18,27H,10-13,15H2,1-3H3,(H,26,31)(H,28,32).
What are the key properties of 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide?
2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 110212997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).