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

C24H41N3O2 — CID 122169824

IUPAC(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H](CC(C)C)n1cccc1
InChIInChI=1S/C24H41N3O2/c1-20(2)18-23(26-13-6-7-14-26)24(28)27(16-9-17-29-3)19-21-10-8-15-25-12-5-4-11-22(21)25/h6-7,13-14,20-23H,4-5,8-12,15-19H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyDDYLPGPVQJKJDT-YTFSRNRJSA-N
MW403.61 g/mol
LogP4.20
Rot. Bonds10

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

(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide (PubChem CID 122169824) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide.

Molecular Properties

Compound Name(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide
PubChem CID122169824
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Name(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H](CC(C)C)n1cccc1
InChIInChI=1S/C24H41N3O2/c1-20(2)18-23(26-13-6-7-14-26)24(28)27(16-9-17-29-3)19-21-10-8-15-25-12-5-4-11-22(21)25/h6-7,13-14,20-23H,4-5,8-12,15-19H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyDDYLPGPVQJKJDT-YTFSRNRJSA-N
XLogP4.20
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide?
The IUPAC name of (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide (CID 122169824) is (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide.
What is the SMILES notation for (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide?
The canonical SMILES for (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H](CC(C)C)n1cccc1.
What is the InChIKey of (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide?
The InChIKey is DDYLPGPVQJKJDT-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-20(2)18-23(26-13-6-7-14-26)24(28)27(16-9-17-29-3)19-21-10-8-15-25-12-5-4-11-22(21)25/h6-7,13-14,20-23H,4-5,8-12,15-19H2,1-3H3/t21-,22+,23+/m0/s1.
What are the key properties of (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide?
(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide has a molecular weight of 403.61 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide is sourced from PubChem (CID 122169824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).