1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine

C23H37N3 — CID 56908611

IUPAC1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine
SMILESCN(Cc1ccccc1CN1CCCC1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C23H37N3/c1-24(18-22-11-8-16-26-15-5-4-12-23(22)26)17-20-9-2-3-10-21(20)19-25-13-6-7-14-25/h2-3,9-10,22-23H,4-8,11-19H2,1H3/t22-,23+/m0/s1
InChIKeyPCVLHUQDSYKNNP-XZOQPEGZSA-N
MW355.57 g/mol
LogP3.98
Rot. Bonds6

About 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine

1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine (PubChem CID 56908611) has the molecular formula C23H37N3 and a molecular weight of 355.57 g/mol. Its IUPAC name is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine
PubChem CID56908611
Molecular FormulaC23H37N3
Molecular Weight355.57 g/mol
Exact Mass355.30
IUPAC Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine
SMILESCN(Cc1ccccc1CN1CCCC1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C23H37N3/c1-24(18-22-11-8-16-26-15-5-4-12-23(22)26)17-20-9-2-3-10-21(20)19-25-13-6-7-14-25/h2-3,9-10,22-23H,4-8,11-19H2,1H3/t22-,23+/m0/s1
InChIKeyPCVLHUQDSYKNNP-XZOQPEGZSA-N
XLogP3.98
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine with MolForge

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Related Compounds

1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine
CID 46987532
N-methyl-N-[[5-(oxolan-2-yl)thiophen-2-yl]methyl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 77083888
6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
CID 125429290
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
2-[[(2-bromophenyl)methyl-methylamino]methyl]cyclohexan-1-amine
CID 62614610
N-methyl-1-(2-propan-2-yl-1H-indol-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine
CID 59646674
6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 125429813
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 129490807
2-[[(2-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-ol
CID 55094820
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 124879287
1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine
CID 77090196
(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 53304968

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine (CID 56908611) is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine is CN(Cc1ccccc1CN1CCCC1)C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine?
The InChIKey is PCVLHUQDSYKNNP-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H37N3/c1-24(18-22-11-8-16-26-15-5-4-12-23(22)26)17-20-9-2-3-10-21(20)19-25-13-6-7-14-25/h2-3,9-10,22-23H,4-8,11-19H2,1H3/t22-,23+/m0/s1.
What are the key properties of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine?
1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine has a molecular weight of 355.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 56908611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).