methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate

C30H35N3O5 — CID 154827351

IUPACmethyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)CC3=NC(=O)C4C=CC=C(C)C4=N3)CC2)cc1C
InChIInChI=1S/C30H35N3O5/c1-18-7-6-8-23-26(18)31-24(32-28(23)36)16-30(3,4)17-25(34)33-13-11-20(12-14-33)27(35)21-9-10-22(19(2)15-21)29(37)38-5/h6-10,15,20,23H,11-14,16-17H2,1-5H3
InChIKeyORKBXMLWNZIOCN-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.52
Rot. Bonds7

About methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate

methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate (PubChem CID 154827351) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate
PubChem CID154827351
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Namemethyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)CC3=NC(=O)C4C=CC=C(C)C4=N3)CC2)cc1C
InChIInChI=1S/C30H35N3O5/c1-18-7-6-8-23-26(18)31-24(32-28(23)36)16-30(3,4)17-25(34)33-13-11-20(12-14-33)27(35)21-9-10-22(19(2)15-21)29(37)38-5/h6-10,15,20,23H,11-14,16-17H2,1-5H3
InChIKeyORKBXMLWNZIOCN-UHFFFAOYSA-N
XLogP4.52
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate (CID 154827351) is methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate is COC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)CC3=NC(=O)C4C=CC=C(C)C4=N3)CC2)cc1C.
What is the InChIKey of methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
The InChIKey is ORKBXMLWNZIOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-18-7-6-8-23-26(18)31-24(32-28(23)36)16-30(3,4)17-25(34)33-13-11-20(12-14-33)27(35)21-9-10-22(19(2)15-21)29(37)38-5/h6-10,15,20,23H,11-14,16-17H2,1-5H3.
What are the key properties of methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate has a molecular weight of 517.63 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate is sourced from PubChem (CID 154827351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).