4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid

C20H30N2O2 — CID 56910815

IUPAC4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H30N2O2/c1-2-21(14-16-8-10-17(11-9-16)20(23)24)15-18-6-5-13-22-12-4-3-7-19(18)22/h8-11,18-19H,2-7,12-15H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyCVVGHBYPOQFYIO-RBUKOAKNSA-N
MW330.47 g/mol
LogP3.47
Rot. Bonds6

About 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid

4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid (PubChem CID 56910815) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid
PubChem CID56910815
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H30N2O2/c1-2-21(14-16-8-10-17(11-9-16)20(23)24)15-18-6-5-13-22-12-4-3-7-19(18)22/h8-11,18-19H,2-7,12-15H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyCVVGHBYPOQFYIO-RBUKOAKNSA-N
XLogP3.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid with MolForge

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Related Compounds

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-4-(tetrazol-1-ylmethyl)benzamide
CID 129490785
8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one
CID 125434475
4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid
CID 160816137
4-[[acetyl(cyclopentyl)amino]methyl]benzoic acid
CID 20982029
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid
CID 68521425
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetic acid
CID 131186064
2-[(2R)-2-[[benzyl(ethyl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554333
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 122169746
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
2-[[benzyl(ethyl)amino]methyl]cyclohexan-1-one
CID 62614565

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid (CID 56910815) is 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid is CCN(Cc1ccc(C(=O)O)cc1)C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid?
The InChIKey is CVVGHBYPOQFYIO-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-2-21(14-16-8-10-17(11-9-16)20(23)24)15-18-6-5-13-22-12-4-3-7-19(18)22/h8-11,18-19H,2-7,12-15H2,1H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid?
4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid has a molecular weight of 330.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid is sourced from PubChem (CID 56910815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).