butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate

C27H36N2O3S — CID 57094300

IUPACbutyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate
SMILESCCCCOC(=O)CCCC(=O)c1ccc2sc(N)c(C3=CCN4CCCCC4CC3)c2c1
InChIInChI=1S/C27H36N2O3S/c1-2-3-17-32-25(31)9-6-8-23(30)20-11-13-24-22(18-20)26(27(28)33-24)19-10-12-21-7-4-5-15-29(21)16-14-19/h11,13-14,18,21H,2-10,12,15-17,28H2,1H3
InChIKeyMRKNNGHIKYWAHU-UHFFFAOYSA-N
MW468.66 g/mol
LogP6.21
Rot. Bonds9

About butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate

butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate (PubChem CID 57094300) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate.

Molecular Properties

Compound Namebutyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate
PubChem CID57094300
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Namebutyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate
SMILESCCCCOC(=O)CCCC(=O)c1ccc2sc(N)c(C3=CCN4CCCCC4CC3)c2c1
InChIInChI=1S/C27H36N2O3S/c1-2-3-17-32-25(31)9-6-8-23(30)20-11-13-24-22(18-20)26(27(28)33-24)19-10-12-21-7-4-5-15-29(21)16-14-19/h11,13-14,18,21H,2-10,12,15-17,28H2,1H3
InChIKeyMRKNNGHIKYWAHU-UHFFFAOYSA-N
XLogP6.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate?
The IUPAC name of butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate (CID 57094300) is butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate.
What is the SMILES notation for butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate?
The canonical SMILES for butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate is CCCCOC(=O)CCCC(=O)c1ccc2sc(N)c(C3=CCN4CCCCC4CC3)c2c1.
What is the InChIKey of butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate?
The InChIKey is MRKNNGHIKYWAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-2-3-17-32-25(31)9-6-8-23(30)20-11-13-24-22(18-20)26(27(28)33-24)19-10-12-21-7-4-5-15-29(21)16-14-19/h11,13-14,18,21H,2-10,12,15-17,28H2,1H3.
What are the key properties of butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate?
butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate has a molecular weight of 468.66 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate is sourced from PubChem (CID 57094300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).