3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one

C24H30N4O2 — CID 130236172

IUPAC3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one
SMILESO=C1CCC=C(c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)C1
InChIInChI=1S/C24H30N4O2/c29-21-3-1-2-17(14-21)18-4-9-23-22(15-18)24(26-16-25-23)27-19-5-7-20(8-6-19)28-10-12-30-13-11-28/h2,4,9,15-16,19-20H,1,3,5-8,10-14H2,(H,25,26,27)
InChIKeyVRCXICAWFVZUKK-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.82
Rot. Bonds4

About 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one

3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one (PubChem CID 130236172) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one
PubChem CID130236172
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one
SMILESO=C1CCC=C(c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)C1
InChIInChI=1S/C24H30N4O2/c29-21-3-1-2-17(14-21)18-4-9-23-22(15-18)24(26-16-25-23)27-19-5-7-20(8-6-19)28-10-12-30-13-11-28/h2,4,9,15-16,19-20H,1,3,5-8,10-14H2,(H,25,26,27)
InChIKeyVRCXICAWFVZUKK-UHFFFAOYSA-N
XLogP3.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one?
The IUPAC name of 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one (CID 130236172) is 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one.
What is the SMILES notation for 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one?
The canonical SMILES for 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one is O=C1CCC=C(c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)C1.
What is the InChIKey of 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one?
The InChIKey is VRCXICAWFVZUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-21-3-1-2-17(14-21)18-4-9-23-22(15-18)24(26-16-25-23)27-19-5-7-20(8-6-19)28-10-12-30-13-11-28/h2,4,9,15-16,19-20H,1,3,5-8,10-14H2,(H,25,26,27).
What are the key properties of 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one?
3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one has a molecular weight of 406.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 130236172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).