N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

C27H26N6O3 — CID 178062369

IUPACN-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4nn(C)cc4c3)cccc2c1=O)C(=O)N(C)CC1CC1
InChIInChI=1S/C27H26N6O3/c1-16(26(35)31(3)13-18-8-9-18)29-25(34)17(2)33-15-28-24-21(6-5-7-22(24)27(33)36)19-10-11-23-20(12-19)14-32(4)30-23/h5-7,10-12,14-15,18H,1-2,8-9,13H2,3-4H3,(H,29,34)
InChIKeyRYAJYYZZZXOSHC-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.92
Rot. Bonds7

About N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (PubChem CID 178062369) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
PubChem CID178062369
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4nn(C)cc4c3)cccc2c1=O)C(=O)N(C)CC1CC1
InChIInChI=1S/C27H26N6O3/c1-16(26(35)31(3)13-18-8-9-18)29-25(34)17(2)33-15-28-24-21(6-5-7-22(24)27(33)36)19-10-11-23-20(12-19)14-32(4)30-23/h5-7,10-12,14-15,18H,1-2,8-9,13H2,3-4H3,(H,29,34)
InChIKeyRYAJYYZZZXOSHC-UHFFFAOYSA-N
XLogP2.92
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.92
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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Related Compounds

N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 178062481
N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 178062445
N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide
CID 176709163
N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 176709040
N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide
CID 178062388
2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide
CID 178062398
N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
CID 178062414
N-(cyclopropylmethyl)-N-methyl-2-(methylamino)quinoline-4-carboxamide
CID 62181843
5-(cyclopropylmethyl)-4-(4-cyclopropylphenyl)-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carboxamide
CID 163385201
N-(cyclopropylmethyl)-1-hydrazinyl-N-methylisoquinoline-3-carboxamide
CID 62236420
5-(cyclopropylmethyl)-4-(4-cyclopropylphenyl)-N-methyl-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carboxamide
CID 163385309
6-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 63235015

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The IUPAC name of N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (CID 178062369) is N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4nn(C)cc4c3)cccc2c1=O)C(=O)N(C)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The InChIKey is RYAJYYZZZXOSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-16(26(35)31(3)13-18-8-9-18)29-25(34)17(2)33-15-28-24-21(6-5-7-22(24)27(33)36)19-10-11-23-20(12-19)14-32(4)30-23/h5-7,10-12,14-15,18H,1-2,8-9,13H2,3-4H3,(H,29,34).
What are the key properties of N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide has a molecular weight of 482.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is sourced from PubChem (CID 178062369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).