methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C32H33N3O4 — CID 146331213

IUPACmethyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)Nc2ccc(CN(C)C)cc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C32H33N3O4/c1-35(2)21-23-14-16-25(17-15-23)34-30(36)28-26-18-19-32(39-26,29(28)31(37)38-3)27(20-22-10-6-4-7-11-22)33-24-12-8-5-9-13-24/h4-19,26-27,33H,20-21H2,1-3H3,(H,34,36)
InChIKeyFBGMMEKIOURMNF-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.59
Rot. Bonds10

About methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331213) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID146331213
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Namemethyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)Nc2ccc(CN(C)C)cc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C32H33N3O4/c1-35(2)21-23-14-16-25(17-15-23)34-30(36)28-26-18-19-32(39-26,29(28)31(37)38-3)27(20-22-10-6-4-7-11-22)33-24-12-8-5-9-13-24/h4-19,26-27,33H,20-21H2,1-3H3,(H,34,36)
InChIKeyFBGMMEKIOURMNF-UHFFFAOYSA-N
XLogP4.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331213) is methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)Nc2ccc(CN(C)C)cc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2.
What is the InChIKey of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is FBGMMEKIOURMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-35(2)21-23-14-16-25(17-15-23)34-30(36)28-26-18-19-32(39-26,29(28)31(37)38-3)27(20-22-10-6-4-7-11-22)33-24-12-8-5-9-13-24/h4-19,26-27,33H,20-21H2,1-3H3,(H,34,36).
What are the key properties of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).