ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C23H27N3O4 — CID 155912620

IUPACethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(C(=O)CCn3cnc4ccccc4c3=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C23H27N3O4/c1-3-30-23(29)21-15(2)8-9-16-12-26(13-18(16)21)20(27)10-11-25-14-24-19-7-5-4-6-17(19)22(25)28/h4-9,14-16,18,21H,3,10-13H2,1-2H3/t15-,16-,18+,21+/m0/s1
InChIKeyXKXAIHQKRKARGB-RBPRZQKGSA-N
MW409.49 g/mol
LogP2.25
Rot. Bonds5

About ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 155912620) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID155912620
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(C(=O)CCn3cnc4ccccc4c3=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C23H27N3O4/c1-3-30-23(29)21-15(2)8-9-16-12-26(13-18(16)21)20(27)10-11-25-14-24-19-7-5-4-6-17(19)22(25)28/h4-9,14-16,18,21H,3,10-13H2,1-2H3/t15-,16-,18+,21+/m0/s1
InChIKeyXKXAIHQKRKARGB-RBPRZQKGSA-N
XLogP2.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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Related Compounds

ethyl (3aS,4S,5S,7aR)-2-(4-methoxyquinoline-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564210
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155501519
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154563891
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 120748021
3-[3-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 90566265
4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239315
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128984837
2-[4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 119248183

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 155912620) is ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@H]1[C@@H]2CN(C(=O)CCn3cnc4ccccc4c3=O)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is XKXAIHQKRKARGB-RBPRZQKGSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-30-23(29)21-15(2)8-9-16-12-26(13-18(16)21)20(27)10-11-25-14-24-19-7-5-4-6-17(19)22(25)28/h4-9,14-16,18,21H,3,10-13H2,1-2H3/t15-,16-,18+,21+/m0/s1.
What are the key properties of ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 155912620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).