3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

C27H31N5O4 — CID 22923353

IUPAC3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCOc1cc2ncnc(N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c2cc1OCC
InChIInChI=1S/C27H31N5O4/c1-5-35-23-14-19-21(15-24(23)36-6-2)28-16-29-25(19)31-11-9-18(10-12-31)32-26(33)20-13-17(3)7-8-22(20)30(4)27(32)34/h7-8,13-16,18H,5-6,9-12H2,1-4H3
InChIKeyOQHBXWNYGAEMRU-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.59
Rot. Bonds6

About 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (PubChem CID 22923353) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
PubChem CID22923353
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCOc1cc2ncnc(N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c2cc1OCC
InChIInChI=1S/C27H31N5O4/c1-5-35-23-14-19-21(15-24(23)36-6-2)28-16-29-25(19)31-11-9-18(10-12-31)32-26(33)20-13-17(3)7-8-22(20)30(4)27(32)34/h7-8,13-16,18H,5-6,9-12H2,1-4H3
InChIKeyOQHBXWNYGAEMRU-UHFFFAOYSA-N
XLogP3.59
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The IUPAC name of 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (CID 22923353) is 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The canonical SMILES for 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is CCOc1cc2ncnc(N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c2cc1OCC.
What is the InChIKey of 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The InChIKey is OQHBXWNYGAEMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-5-35-23-14-19-21(15-24(23)36-6-2)28-16-29-25(19)31-11-9-18(10-12-31)32-26(33)20-13-17(3)7-8-22(20)30(4)27(32)34/h7-8,13-16,18H,5-6,9-12H2,1-4H3.
What are the key properties of 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione has a molecular weight of 489.58 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 22923353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).