[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

C29H41N4O3+ — CID 67196236

IUPAC[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CNCCN4CCCC4)cc3)cc21
InChIInChI=1S/C29H40N4O3/c1-5-32(29(35)36)27-18-21(2)33(4,22(3)34)28-13-12-25(19-26(27)28)24-10-8-23(9-11-24)20-30-14-17-31-15-6-7-16-31/h8-13,19,21,27,30H,5-7,14-18,20H2,1-4H3/p+1/t21-,27?,33+/m0/s1
InChIKeySTLAZLCNKVAUDI-DOFWGBOISA-O
MW493.67 g/mol
LogP4.86
Rot. Bonds8

About [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 67196236) has the molecular formula C29H41N4O3+ and a molecular weight of 493.67 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
PubChem CID67196236
Molecular FormulaC29H41N4O3+
Molecular Weight493.67 g/mol
Exact Mass493.32
IUPAC Name[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CNCCN4CCCC4)cc3)cc21
InChIInChI=1S/C29H40N4O3/c1-5-32(29(35)36)27-18-21(2)33(4,22(3)34)28-13-12-25(19-26(27)28)24-10-8-23(9-11-24)20-30-14-17-31-15-6-7-16-31/h8-13,19,21,27,30H,5-7,14-18,20H2,1-4H3/p+1/t21-,27?,33+/m0/s1
InChIKeySTLAZLCNKVAUDI-DOFWGBOISA-O
XLogP4.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 67193356
[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 67194442
[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 67195029
N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride
CID 67195920
[(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 67194070
[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid
CID 67194495
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52935667
[(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid
CID 67197935
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
N-(2-hydroxy-5-phenylphenyl)-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzamide
CID 25159050
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 67196236) is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The canonical SMILES for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is CCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CNCCN4CCCC4)cc3)cc21.
What is the InChIKey of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The InChIKey is STLAZLCNKVAUDI-DOFWGBOISA-O. The full InChI is InChI=1S/C29H40N4O3/c1-5-32(29(35)36)27-18-21(2)33(4,22(3)34)28-13-12-25(19-26(27)28)24-10-8-23(9-11-24)20-30-14-17-31-15-6-7-16-31/h8-13,19,21,27,30H,5-7,14-18,20H2,1-4H3/p+1/t21-,27?,33+/m0/s1.
What are the key properties of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 493.67 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67196236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).