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

C29H33N3O5 — CID 154827349

IUPACmethyl 4-[1-[3,3-dimethyl-4-(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=CC4=N3)CC2)cc1C
InChIInChI=1S/C29H33N3O5/c1-18-15-20(9-10-21(18)28(36)37-4)26(34)19-11-13-32(14-12-19)25(33)17-29(2,3)16-24-30-23-8-6-5-7-22(23)27(35)31-24/h5-10,15,19,22H,11-14,16-17H2,1-4H3
InChIKeyMQWNZOSKBRAJHG-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.13
Rot. Bonds7

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

methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate (PubChem CID 154827349) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate
PubChem CID154827349
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Namemethyl 4-[1-[3,3-dimethyl-4-(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=CC4=N3)CC2)cc1C
InChIInChI=1S/C29H33N3O5/c1-18-15-20(9-10-21(18)28(36)37-4)26(34)19-11-13-32(14-12-19)25(33)17-29(2,3)16-24-30-23-8-6-5-7-22(23)27(35)31-24/h5-10,15,19,22H,11-14,16-17H2,1-4H3
InChIKeyMQWNZOSKBRAJHG-UHFFFAOYSA-N
XLogP4.13
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate (CID 154827349) is methyl 4-[1-[3,3-dimethyl-4-(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-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[1-[3,3-dimethyl-4-(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=CC4=N3)CC2)cc1C.
What is the InChIKey of methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
The InChIKey is MQWNZOSKBRAJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-18-15-20(9-10-21(18)28(36)37-4)26(34)19-11-13-32(14-12-19)25(33)17-29(2,3)16-24-30-23-8-6-5-7-22(23)27(35)31-24/h5-10,15,19,22H,11-14,16-17H2,1-4H3.
What are the key properties of methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate?
methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate has a molecular weight of 503.60 g/mol, XLogP of 4.13, 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-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate is sourced from PubChem (CID 154827349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).