1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C24H25ClN4O3 — CID 59404850

IUPAC1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C24H25ClN4O3/c1-4-23(30)29-9-7-17(8-10-29)32-22-12-18-20(13-21(22)31-3)26-14-27-24(18)28-16-5-6-19(25)15(2)11-16/h4-6,11-14,17H,1,7-10H2,2-3H3,(H,26,27,28)
InChIKeyIKYRKTHYFWIGQG-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 59404850) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID59404850
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C24H25ClN4O3/c1-4-23(30)29-9-7-17(8-10-29)32-22-12-18-20(13-21(22)31-3)26-14-27-24(18)28-16-5-6-19(25)15(2)11-16/h4-6,11-14,17H,1,7-10H2,2-3H3,(H,26,27,28)
InChIKeyIKYRKTHYFWIGQG-UHFFFAOYSA-N
XLogP4.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 176870
CID 176870
CID 123631
CID 123631
CID 10184653
CID 10184653
CID 11511120
CID 11511120
CID 176871
CID 176871
CID 2051
CID 2051
CID 11488320
CID 11488320
CID 156414
CID 156414
CID 3038522
CID 3038522
CID 22024915
CID 22024915
CID 25127713
CID 25127713
CID 156413
CID 156413

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 59404850) is 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C)c4)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is IKYRKTHYFWIGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-4-23(30)29-9-7-17(8-10-29)32-22-12-18-20(13-21(22)31-3)26-14-27-24(18)28-16-5-6-19(25)15(2)11-16/h4-6,11-14,17H,1,7-10H2,2-3H3,(H,26,27,28).
What are the key properties of 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.94 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59404850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).