ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate

C38H61N3O8 — CID 143661572

IUPACethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate
SMILESCC.CCOc1cc(=O)c2cc(CCCC(C)(C)COC)c(OC)c(C)c2[nH]1.COC(=O)C1CCCN1C(=O)[C@@H](NC=O)C1CCCCC1
InChIInChI=1S/C21H31NO4.C15H24N2O4.C2H6/c1-7-26-18-12-17(23)16-11-15(9-8-10-21(3,4)13-24-5)20(25-6)14(2)19(16)22-18;1-21-15(20)12-8-5-9-17(12)14(19)13(16-10-18)11-6-3-2-4-7-11;1-2/h11-12H,7-10,13H2,1-6H3,(H,22,23);10-13H,2-9H2,1H3,(H,16,18);1-2H3/t;12?,13-;/m.0./s1
InChIKeyZKLJFESVCQZBLO-QGKNRDCFSA-N
MW687.92 g/mol
LogP6.11
Rot. Bonds14

About ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate

ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate (PubChem CID 143661572) has the molecular formula C38H61N3O8 and a molecular weight of 687.92 g/mol. Its IUPAC name is ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate
PubChem CID143661572
Molecular FormulaC38H61N3O8
Molecular Weight687.92 g/mol
Exact Mass687.45
IUPAC Nameethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate
SMILESCC.CCOc1cc(=O)c2cc(CCCC(C)(C)COC)c(OC)c(C)c2[nH]1.COC(=O)C1CCCN1C(=O)[C@@H](NC=O)C1CCCCC1
InChIInChI=1S/C21H31NO4.C15H24N2O4.C2H6/c1-7-26-18-12-17(23)16-11-15(9-8-10-21(3,4)13-24-5)20(25-6)14(2)19(16)22-18;1-21-15(20)12-8-5-9-17(12)14(19)13(16-10-18)11-6-3-2-4-7-11;1-2/h11-12H,7-10,13H2,1-6H3,(H,22,23);10-13H,2-9H2,1H3,(H,16,18);1-2H3/t;12?,13-;/m.0./s1
InChIKeyZKLJFESVCQZBLO-QGKNRDCFSA-N
XLogP6.11
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane
CID 143403900
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 70274069
(2S)-1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylic acid
CID 88885614
tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
CID 142091022
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
ethyl 2-cycloheptyl-2-formamidoacetate
CID 163197902
methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 174947725
(3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 130433992
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
1-[2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 22665766

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate (CID 143661572) is ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate is CC.CCOc1cc(=O)c2cc(CCCC(C)(C)COC)c(OC)c(C)c2[nH]1.COC(=O)C1CCCN1C(=O)[C@@H](NC=O)C1CCCCC1.
What is the InChIKey of ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZKLJFESVCQZBLO-QGKNRDCFSA-N. The full InChI is InChI=1S/C21H31NO4.C15H24N2O4.C2H6/c1-7-26-18-12-17(23)16-11-15(9-8-10-21(3,4)13-24-5)20(25-6)14(2)19(16)22-18;1-21-15(20)12-8-5-9-17(12)14(19)13(16-10-18)11-6-3-2-4-7-11;1-2/h11-12H,7-10,13H2,1-6H3,(H,22,23);10-13H,2-9H2,1H3,(H,16,18);1-2H3/t;12?,13-;/m.0./s1.
What are the key properties of ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate?
ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate has a molecular weight of 687.92 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethoxy-7-methoxy-6-(5-methoxy-4,4-dimethylpentyl)-8-methyl-1H-quinolin-4-one;methyl 1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).