2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide

C32H36N4O3 — CID 54584783

IUPAC2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3ccc(-c4cccc(CN5CCCCC5)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C32H36N4O3/c1-22(2)33-30(37)21-36-31(26-11-8-12-27(18-26)39-3)34-29-14-13-25(19-28(29)32(36)38)24-10-7-9-23(17-24)20-35-15-5-4-6-16-35/h7-14,17-19,22H,4-6,15-16,20-21H2,1-3H3,(H,33,37)
InChIKeyFBNFOSFZHMHZQA-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.25
Rot. Bonds8

About 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide

2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 54584783) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID54584783
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3ccc(-c4cccc(CN5CCCCC5)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C32H36N4O3/c1-22(2)33-30(37)21-36-31(26-11-8-12-27(18-26)39-3)34-29-14-13-25(19-28(29)32(36)38)24-10-7-9-23(17-24)20-35-15-5-4-6-16-35/h7-14,17-19,22H,4-6,15-16,20-21H2,1-3H3,(H,33,37)
InChIKeyFBNFOSFZHMHZQA-UHFFFAOYSA-N
XLogP5.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide (CID 54584783) is 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc3ccc(-c4cccc(CN5CCCCC5)c4)cc3c(=O)n2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is FBNFOSFZHMHZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-22(2)33-30(37)21-36-31(26-11-8-12-27(18-26)39-3)34-29-14-13-25(19-28(29)32(36)38)24-10-7-9-23(17-24)20-35-15-5-4-6-16-35/h7-14,17-19,22H,4-6,15-16,20-21H2,1-3H3,(H,33,37).
What are the key properties of 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 524.67 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 54584783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).