methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate

C22H34N2O3 — CID 153347882

IUPACmethyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate
SMILESCCC(=O)N1c2ccccc2[C@H](NCCCCCCCC(=O)OC)C[C@@H]1C
InChIInChI=1S/C22H34N2O3/c1-4-21(25)24-17(2)16-19(18-12-9-10-13-20(18)24)23-15-11-7-5-6-8-14-22(26)27-3/h9-10,12-13,17,19,23H,4-8,11,14-16H2,1-3H3/t17-,19+/m0/s1
InChIKeyKQSIAMHXJVHDMN-PKOBYXMFSA-N
MW374.53 g/mol
LogP4.37
Rot. Bonds10

About methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate

methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate (PubChem CID 153347882) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate.

Molecular Properties

Compound Namemethyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate
PubChem CID153347882
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Namemethyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate
SMILESCCC(=O)N1c2ccccc2[C@H](NCCCCCCCC(=O)OC)C[C@@H]1C
InChIInChI=1S/C22H34N2O3/c1-4-21(25)24-17(2)16-19(18-12-9-10-13-20(18)24)23-15-11-7-5-6-8-14-22(26)27-3/h9-10,12-13,17,19,23H,4-8,11,14-16H2,1-3H3/t17-,19+/m0/s1
InChIKeyKQSIAMHXJVHDMN-PKOBYXMFSA-N
XLogP4.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid
CID 153348024
1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)nonan-1-one
CID 3613081
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 160893183
[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl] carbamate
CID 175072095
2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
CID 153348007
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227
3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
CID 175077923
ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate
CID 153348087
N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
CID 153347898
(2R)-2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 153347967
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
CID 153348132

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate?
The IUPAC name of methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate (CID 153347882) is methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate.
What is the SMILES notation for methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate?
The canonical SMILES for methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate is CCC(=O)N1c2ccccc2[C@H](NCCCCCCCC(=O)OC)C[C@@H]1C.
What is the InChIKey of methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate?
The InChIKey is KQSIAMHXJVHDMN-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-4-21(25)24-17(2)16-19(18-12-9-10-13-20(18)24)23-15-11-7-5-6-8-14-22(26)27-3/h9-10,12-13,17,19,23H,4-8,11,14-16H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate?
methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate has a molecular weight of 374.53 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate is sourced from PubChem (CID 153347882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).