[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

C22H29N4O3+ — CID 67194949

IUPAC[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-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(NC)nc3)cc21
InChIInChI=1S/C22H28N4O3/c1-6-25(22(28)29)19-11-14(2)26(5,15(3)27)20-9-7-16(12-18(19)20)17-8-10-21(23-4)24-13-17/h7-10,12-14,19H,6,11H2,1-5H3,(H-,23,24,28,29)/p+1/t14-,19?,26+/m0/s1
InChIKeyYOXGCVZXVAVFLG-IFOYNRLQSA-O
MW397.50 g/mol
LogP4.11
Rot. Bonds4

About [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 67194949) has the molecular formula C22H29N4O3+ and a molecular weight of 397.50 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
PubChem CID67194949
Molecular FormulaC22H29N4O3+
Molecular Weight397.50 g/mol
Exact Mass397.22
IUPAC Name[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-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(NC)nc3)cc21
InChIInChI=1S/C22H28N4O3/c1-6-25(22(28)29)19-11-14(2)26(5,15(3)27)20-9-7-16(12-18(19)20)17-8-10-21(23-4)24-13-17/h7-10,12-14,19H,6,11H2,1-5H3,(H-,23,24,28,29)/p+1/t14-,19?,26+/m0/s1
InChIKeyYOXGCVZXVAVFLG-IFOYNRLQSA-O
XLogP4.11
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Methyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 10268755
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CID 10548542
1-Ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
CID 11339100
4-(3-Iodo-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 21037658
N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-4-yl]acetamide
CID 22605927
N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24737670
N-methyl-N-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]acetamide
CID 24891647
N-[(1S)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24891701
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]acetamide
CID 68385874
N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 68486699
1-(2-Isopropylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887092
N-[5-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
CID 73776061

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 67194949) is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-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-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The canonical SMILES for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-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(NC)nc3)cc21.
What is the InChIKey of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The InChIKey is YOXGCVZXVAVFLG-IFOYNRLQSA-O. The full InChI is InChI=1S/C22H28N4O3/c1-6-25(22(28)29)19-11-14(2)26(5,15(3)27)20-9-7-16(12-18(19)20)17-8-10-21(23-4)24-13-17/h7-10,12-14,19H,6,11H2,1-5H3,(H-,23,24,28,29)/p+1/t14-,19?,26+/m0/s1.
What are the key properties of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 397.50 g/mol, XLogP of 4.11, 4 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-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67194949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).