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

C19H31N3OS — CID 110207289

IUPAC(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)NC[C@@H]1CCCN2CCCC[C@H]12)n1cccc1
InChIInChI=1S/C19H31N3OS/c1-24-14-9-18(22-11-4-5-12-22)19(23)20-15-16-7-6-13-21-10-3-2-8-17(16)21/h4-5,11-12,16-18H,2-3,6-10,13-15H2,1H3,(H,20,23)/t16-,17+,18+/m0/s1
InChIKeyITDNLKJUIHRNCA-RCCFBDPRSA-N
MW349.54 g/mol
LogP3.16
Rot. Bonds7

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

(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 110207289) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID110207289
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)NC[C@@H]1CCCN2CCCC[C@H]12)n1cccc1
InChIInChI=1S/C19H31N3OS/c1-24-14-9-18(22-11-4-5-12-22)19(23)20-15-16-7-6-13-21-10-3-2-8-17(16)21/h4-5,11-12,16-18H,2-3,6-10,13-15H2,1H3,(H,20,23)/t16-,17+,18+/m0/s1
InChIKeyITDNLKJUIHRNCA-RCCFBDPRSA-N
XLogP3.16
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide 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]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 110207289) is (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCC[C@H](C(=O)NC[C@@H]1CCCN2CCCC[C@H]12)n1cccc1.
What is the InChIKey of (2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is ITDNLKJUIHRNCA-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-24-14-9-18(22-11-4-5-12-22)19(23)20-15-16-7-6-13-21-10-3-2-8-17(16)21/h4-5,11-12,16-18H,2-3,6-10,13-15H2,1H3,(H,20,23)/t16-,17+,18+/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]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 349.54 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 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]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 110207289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).