3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide

C22H28N4O2 — CID 9087338

IUPAC3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
SMILESCn1c(CCC(=O)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H28N4O2/c1-21(2)14-11-12-22(21,3)17(13-14)24-25-19(27)10-9-18-23-16-8-6-5-7-15(16)20(28)26(18)4/h5-8,14H,9-13H2,1-4H3,(H,25,27)/b24-17-/t14-,22+/m0/s1
InChIKeyFHNBEZOVMYHPDA-YYXRZJNQSA-N
MW380.49 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide

3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide (PubChem CID 9087338) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide.

Molecular Properties

Compound Name3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
PubChem CID9087338
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
SMILESCn1c(CCC(=O)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H28N4O2/c1-21(2)14-11-12-22(21,3)17(13-14)24-25-19(27)10-9-18-23-16-8-6-5-7-15(16)20(28)26(18)4/h5-8,14H,9-13H2,1-4H3,(H,25,27)/b24-17-/t14-,22+/m0/s1
InChIKeyFHNBEZOVMYHPDA-YYXRZJNQSA-N
XLogP3.18
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The IUPAC name of 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide (CID 9087338) is 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide.
What is the SMILES notation for 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The canonical SMILES for 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide is Cn1c(CCC(=O)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The InChIKey is FHNBEZOVMYHPDA-YYXRZJNQSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-21(2)14-11-12-22(21,3)17(13-14)24-25-19(27)10-9-18-23-16-8-6-5-7-15(16)20(28)26(18)4/h5-8,14H,9-13H2,1-4H3,(H,25,27)/b24-17-/t14-,22+/m0/s1.
What are the key properties of 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide has a molecular weight of 380.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide is sourced from PubChem (CID 9087338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).