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

C27H36N3O4+ — CID 67194442

IUPAC[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)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(CN4CCOCC4)cc3)cc21
InChIInChI=1S/C27H35N3O4/c1-5-29(27(32)33)25-16-19(2)30(4,20(3)31)26-11-10-23(17-24(25)26)22-8-6-21(7-9-22)18-28-12-14-34-15-13-28/h6-11,17,19,25H,5,12-16,18H2,1-4H3/p+1/t19-,25?,30+/m0/s1
InChIKeyMKFJNTAQZKJUNV-NXGAONATSA-O
MW466.60 g/mol
LogP4.50
Rot. Bonds5

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

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 67194442) has the molecular formula C27H36N3O4+ and a molecular weight of 466.60 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
PubChem CID67194442
Molecular FormulaC27H36N3O4+
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)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(CN4CCOCC4)cc3)cc21
InChIInChI=1S/C27H35N3O4/c1-5-29(27(32)33)25-16-19(2)30(4,20(3)31)26-11-10-23(17-24(25)26)22-8-6-21(7-9-22)18-28-12-14-34-15-13-28/h6-11,17,19,25H,5,12-16,18H2,1-4H3/p+1/t19-,25?,30+/m0/s1
InChIKeyMKFJNTAQZKJUNV-NXGAONATSA-O
XLogP4.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride
CID 90096809
[(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
[(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
[(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 87304790
[(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 90096802
[(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
[(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
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
amino-[4-(morpholin-4-ylmethyl)phenyl]carbamic acid
CID 175714348
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 52935021

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 67194442) is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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(CN4CCOCC4)cc3)cc21.
What is the InChIKey of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The InChIKey is MKFJNTAQZKJUNV-NXGAONATSA-O. The full InChI is InChI=1S/C27H35N3O4/c1-5-29(27(32)33)25-16-19(2)30(4,20(3)31)26-11-10-23(17-24(25)26)22-8-6-21(7-9-22)18-28-12-14-34-15-13-28/h6-11,17,19,25H,5,12-16,18H2,1-4H3/p+1/t19-,25?,30+/m0/s1.
What are the key properties of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 466.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 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-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67194442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).