N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

C25H24N6O3 — CID 178062481

IUPACN-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4cn(C)nc4c3)cccc2c1=O)C(=O)N(C)CC
InChIInChI=1S/C25H24N6O3/c1-6-29(4)24(33)15(2)27-23(32)16(3)31-14-26-22-19(8-7-9-20(22)25(31)34)17-10-11-18-13-30(5)28-21(18)12-17/h7-14H,2-3,6H2,1,4-5H3,(H,27,32)
InChIKeyWSLWBVRWYPOMRA-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.53
Rot. Bonds6

About N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (PubChem CID 178062481) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
PubChem CID178062481
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC NameN-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4cn(C)nc4c3)cccc2c1=O)C(=O)N(C)CC
InChIInChI=1S/C25H24N6O3/c1-6-29(4)24(33)15(2)27-23(32)16(3)31-14-26-22-19(8-7-9-20(22)25(31)34)17-10-11-18-13-30(5)28-21(18)12-17/h7-14H,2-3,6H2,1,4-5H3,(H,27,32)
InChIKeyWSLWBVRWYPOMRA-UHFFFAOYSA-N
XLogP2.53
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The IUPAC name of N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (CID 178062481) is N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The canonical SMILES for N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4cn(C)nc4c3)cccc2c1=O)C(=O)N(C)CC.
What is the InChIKey of N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The InChIKey is WSLWBVRWYPOMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-6-29(4)24(33)15(2)27-23(32)16(3)31-14-26-22-19(8-7-9-20(22)25(31)34)17-10-11-18-13-30(5)28-21(18)12-17/h7-14H,2-3,6H2,1,4-5H3,(H,27,32).
What are the key properties of N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide has a molecular weight of 456.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is sourced from PubChem (CID 178062481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).