aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C25H30N2O6 — CID 168916456

IUPACaniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(COC(=O)c3ccc(N)cc3)CCC12.Nc1ccccc1
InChIInChI=1S/C19H23NO6.C6H7N/c1-23-18(22)15-10-26-19(24-2)16-12(5-8-14(15)16)9-25-17(21)11-3-6-13(20)7-4-11;7-6-4-2-1-3-5-6/h3-4,6-7,10,12,14,16,19H,5,8-9,20H2,1-2H3;1-5H,7H2
InChIKeyQEKFSXMVPHWNJN-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.40
Rot. Bonds5

About aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 168916456) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Nameaniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID168916456
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nameaniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(COC(=O)c3ccc(N)cc3)CCC12.Nc1ccccc1
InChIInChI=1S/C19H23NO6.C6H7N/c1-23-18(22)15-10-26-19(24-2)16-12(5-8-14(15)16)9-25-17(21)11-3-6-13(20)7-4-11;7-6-4-2-1-3-5-6/h3-4,6-7,10,12,14,16,19H,5,8-9,20H2,1-2H3;1-5H,7H2
InChIKeyQEKFSXMVPHWNJN-UHFFFAOYSA-N
XLogP3.40
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 168916456) is aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC)C2C(COC(=O)c3ccc(N)cc3)CCC12.Nc1ccccc1.
What is the InChIKey of aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is QEKFSXMVPHWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6.C6H7N/c1-23-18(22)15-10-26-19(24-2)16-12(5-8-14(15)16)9-25-17(21)11-3-6-13(20)7-4-11;7-6-4-2-1-3-5-6/h3-4,6-7,10,12,14,16,19H,5,8-9,20H2,1-2H3;1-5H,7H2.
What are the key properties of aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;methyl 7-[(4-aminobenzoyl)oxymethyl]-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 168916456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).