(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide

C26H26Cl2N4O2 — CID 70693794

IUPAC(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C26H26Cl2N4O2/c1-16-21-15-20(30-24(33)9-3-17-2-6-19(27)14-22(17)28)7-8-23(21)31-25(29-16)32-12-10-26(34,11-13-32)18-4-5-18/h2-3,6-9,14-15,18,34H,4-5,10-13H2,1H3,(H,30,33)/b9-3+
InChIKeyQHOHSFQZUQZRDP-YCRREMRBSA-N
MW497.43 g/mol
LogP5.64
Rot. Bonds5

About (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 70693794) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID70693794
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Name(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C26H26Cl2N4O2/c1-16-21-15-20(30-24(33)9-3-17-2-6-19(27)14-22(17)28)7-8-23(21)31-25(29-16)32-12-10-26(34,11-13-32)18-4-5-18/h2-3,6-9,14-15,18,34H,4-5,10-13H2,1H3,(H,30,33)/b9-3+
InChIKeyQHOHSFQZUQZRDP-YCRREMRBSA-N
XLogP5.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 70693794) is (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide is Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc12.
What is the InChIKey of (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is QHOHSFQZUQZRDP-YCRREMRBSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c1-16-21-15-20(30-24(33)9-3-17-2-6-19(27)14-22(17)28)7-8-23(21)31-25(29-16)32-12-10-26(34,11-13-32)18-4-5-18/h2-3,6-9,14-15,18,34H,4-5,10-13H2,1H3,(H,30,33)/b9-3+.
What are the key properties of (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 497.43 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 70693794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).