[3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate

C27H28N2O3 — CID 155556406

IUPAC[3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate
SMILESNc1ccc(C(=O)CCC2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C27H28N2O3/c28-25-10-8-22(9-11-25)26(30)12-5-19-15-20(13-14-29-17-19)18-32-27(31)24-7-6-21-3-1-2-4-23(21)16-24/h1-4,6-11,13,16,19,29H,5,12,14-15,17-18,28H2
InChIKeyUYHMGPXHADFCID-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.78
Rot. Bonds7

About [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate

[3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate (PubChem CID 155556406) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate
PubChem CID155556406
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name[3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate
SMILESNc1ccc(C(=O)CCC2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C27H28N2O3/c28-25-10-8-22(9-11-25)26(30)12-5-19-15-20(13-14-29-17-19)18-32-27(31)24-7-6-21-3-1-2-4-23(21)16-24/h1-4,6-11,13,16,19,29H,5,12,14-15,17-18,28H2
InChIKeyUYHMGPXHADFCID-UHFFFAOYSA-N
XLogP4.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate?
The IUPAC name of [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate (CID 155556406) is [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate.
What is the SMILES notation for [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate?
The canonical SMILES for [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate is Nc1ccc(C(=O)CCC2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate?
The InChIKey is UYHMGPXHADFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c28-25-10-8-22(9-11-25)26(30)12-5-19-15-20(13-14-29-17-19)18-32-27(31)24-7-6-21-3-1-2-4-23(21)16-24/h1-4,6-11,13,16,19,29H,5,12,14-15,17-18,28H2.
What are the key properties of [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate?
[3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 155556406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).