[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone

C29H34N2O3 — CID 67671153

IUPAC[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone
SMILESCCCCCCOc1cccc(C(=O)c2ccc3oc(N)c(C4=CCN5CCCC5C4)c3c2)c1
InChIInChI=1S/C29H34N2O3/c1-2-3-4-5-16-33-24-10-6-8-21(18-24)28(32)22-11-12-26-25(19-22)27(29(30)34-26)20-13-15-31-14-7-9-23(31)17-20/h6,8,10-13,18-19,23H,2-5,7,9,14-17,30H2,1H3
InChIKeyZAINEQWYYQXCKV-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.46
Rot. Bonds9

About [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone

[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone (PubChem CID 67671153) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone
PubChem CID67671153
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone
SMILESCCCCCCOc1cccc(C(=O)c2ccc3oc(N)c(C4=CCN5CCCC5C4)c3c2)c1
InChIInChI=1S/C29H34N2O3/c1-2-3-4-5-16-33-24-10-6-8-21(18-24)28(32)22-11-12-26-25(19-22)27(29(30)34-26)20-13-15-31-14-7-9-23(31)17-20/h6,8,10-13,18-19,23H,2-5,7,9,14-17,30H2,1H3
InChIKeyZAINEQWYYQXCKV-UHFFFAOYSA-N
XLogP6.46
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone
CID 151304842
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid
CID 70439769
3-tetradecoxybenzoate
CID 168826216
3-(5-butoxypentoxy)benzamide
CID 71713772
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide
CID 94890572
1-(3-henicosoxyphenyl)ethanone
CID 23127401
3-heptoxybenzohydrazide
CID 54793165
3-hexoxybenzohydrazide
CID 54793158
N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide
CID 70223026
[1-amino-3-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]-(3-butoxyphenyl)methanone
CID 151265040

Frequently Asked Questions

What is the IUPAC name of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone?
The IUPAC name of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone (CID 67671153) is [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone.
What is the SMILES notation for [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone?
The canonical SMILES for [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone is CCCCCCOc1cccc(C(=O)c2ccc3oc(N)c(C4=CCN5CCCC5C4)c3c2)c1.
What is the InChIKey of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone?
The InChIKey is ZAINEQWYYQXCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-2-3-4-5-16-33-24-10-6-8-21(18-24)28(32)22-11-12-26-25(19-22)27(29(30)34-26)20-13-15-31-14-7-9-23(31)17-20/h6,8,10-13,18-19,23H,2-5,7,9,14-17,30H2,1H3.
What are the key properties of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone?
[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone has a molecular weight of 458.60 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone is sourced from PubChem (CID 67671153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).