1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid

C32H45NO5S — CID 67674639

IUPAC1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid
SMILESCCCC(=O)c1ccc2scc(C3=CCN4CCCCC4CC3)c2c1.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C22H27NOS.C10H18O4/c1-2-5-21(24)17-8-10-22-19(14-17)20(15-25-22)16-7-9-18-6-3-4-12-23(18)13-11-16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h8,10-11,14-15,18H,2-7,9,12-13H2,1H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyYIFNCDWZUIQPMI-UHFFFAOYSA-N
MW555.78 g/mol
LogP8.19
Rot. Bonds13

About 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid

1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid (PubChem CID 67674639) has the molecular formula C32H45NO5S and a molecular weight of 555.78 g/mol. Its IUPAC name is 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid.

Molecular Properties

Compound Name1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid
PubChem CID67674639
Molecular FormulaC32H45NO5S
Molecular Weight555.78 g/mol
Exact Mass555.30
IUPAC Name1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid
SMILESCCCC(=O)c1ccc2scc(C3=CCN4CCCCC4CC3)c2c1.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C22H27NOS.C10H18O4/c1-2-5-21(24)17-8-10-22-19(14-17)20(15-25-22)16-7-9-18-6-3-4-12-23(18)13-11-16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h8,10-11,14-15,18H,2-7,9,12-13H2,1H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyYIFNCDWZUIQPMI-UHFFFAOYSA-N
XLogP8.19
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid 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 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid?
The IUPAC name of 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid (CID 67674639) is 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid.
What is the SMILES notation for 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid?
The canonical SMILES for 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid is CCCC(=O)c1ccc2scc(C3=CCN4CCCCC4CC3)c2c1.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid?
The InChIKey is YIFNCDWZUIQPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS.C10H18O4/c1-2-5-21(24)17-8-10-22-19(14-17)20(15-25-22)16-7-9-18-6-3-4-12-23(18)13-11-16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h8,10-11,14-15,18H,2-7,9,12-13H2,1H3;1-8H2,(H,11,12)(H,13,14).
What are the key properties of 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid?
1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid has a molecular weight of 555.78 g/mol, XLogP of 8.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid is sourced from PubChem (CID 67674639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).