N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide

C25H41N3O2S — CID 122169829

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCSCC1
InChIInChI=1S/C25H41N3O2S/c1-30-17-7-14-27(21-22-8-6-13-26-12-3-2-9-23(22)26)24(29)20-25(10-18-31-19-11-25)28-15-4-5-16-28/h4-5,15-16,22-23H,2-3,6-14,17-21H2,1H3/t22-,23+/m0/s1
InChIKeyVFJXFPQMINXEFS-XZOQPEGZSA-N
MW447.69 g/mol
LogP4.23
Rot. Bonds9

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide (PubChem CID 122169829) has the molecular formula C25H41N3O2S and a molecular weight of 447.69 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide
PubChem CID122169829
Molecular FormulaC25H41N3O2S
Molecular Weight447.69 g/mol
Exact Mass447.29
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCSCC1
InChIInChI=1S/C25H41N3O2S/c1-30-17-7-14-27(21-22-8-6-13-26-12-3-2-9-23(22)26)24(29)20-25(10-18-31-19-11-25)28-15-4-5-16-28/h4-5,15-16,22-23H,2-3,6-14,17-21H2,1H3/t22-,23+/m0/s1
InChIKeyVFJXFPQMINXEFS-XZOQPEGZSA-N
XLogP4.23
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.69
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide (CID 122169829) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCSCC1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The InChIKey is VFJXFPQMINXEFS-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H41N3O2S/c1-30-17-7-14-27(21-22-8-6-13-26-12-3-2-9-23(22)26)24(29)20-25(10-18-31-19-11-25)28-15-4-5-16-28/h4-5,15-16,22-23H,2-3,6-14,17-21H2,1H3/t22-,23+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide has a molecular weight of 447.69 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide is sourced from PubChem (CID 122169829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).