3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate

C75H85N7O8-2 — CID 158670199

IUPAC3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate
SMILESCC(C)C.CC1CCCCC1.CCC(CC)CC.COC(=O)c1cccnc1.COC(=O)c1cnc2ccccc2c1.O=C([O-])c1cccnc1.O=C([O-])c1cnc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccncc1
InChIInChI=1S/C11H9NO2.C10H7NO2.2C9H7N.C7H7NO2.C7H14.C7H16.C6H5NO2.C5H5N.C4H10/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-10-7(9)6-3-2-4-8-5-6;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;8-6(9)5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-4(2)3/h2-7H,1H3;1-6H,(H,12,13);2*1-7H;2-5H,1H3;7H,2-6H2,1H3;7H,4-6H2,1-3H3;1-4H,(H,8,9);1-5H;4H,1-3H3/p-2
InChIKeyIDVVXZCOWUHNBY-UHFFFAOYSA-L
MW1212.55 g/mol
LogP15.57
Rot. Bonds7

About 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate

3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate (PubChem CID 158670199) has the molecular formula C75H85N7O8-2 and a molecular weight of 1212.55 g/mol. Its IUPAC name is 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate.

Molecular Properties

Compound Name3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate
PubChem CID158670199
Molecular FormulaC75H85N7O8-2
Molecular Weight1212.55 g/mol
Exact Mass1211.65
IUPAC Name3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate
SMILESCC(C)C.CC1CCCCC1.CCC(CC)CC.COC(=O)c1cccnc1.COC(=O)c1cnc2ccccc2c1.O=C([O-])c1cccnc1.O=C([O-])c1cnc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccncc1
InChIInChI=1S/C11H9NO2.C10H7NO2.2C9H7N.C7H7NO2.C7H14.C7H16.C6H5NO2.C5H5N.C4H10/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-10-7(9)6-3-2-4-8-5-6;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;8-6(9)5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-4(2)3/h2-7H,1H3;1-6H,(H,12,13);2*1-7H;2-5H,1H3;7H,2-6H2,1H3;7H,4-6H2,1-3H3;1-4H,(H,8,9);1-5H;4H,1-3H3/p-2
InChIKeyIDVVXZCOWUHNBY-UHFFFAOYSA-L
XLogP15.57
TPSA223.09 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.55
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-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

Ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate
CID 11100338
Ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
CID 73347280
ethyl 1-benzyl-5-pyridin-3-yl-3,4-dihydro-2H-benzo[h][1,6]naphthyridine-9-carboxylate
CID 76314491
(1-Methylpiperidin-4-yl) quinoline-3-carboxylate;hydrochloride
CID 90678840
Scholarisine I
CID 49850932
Methyl 4-(2-adamantyl)quinoline-3-carboxylate
CID 3012205
Methyl 2-(pyridin-2-yl)quinoline-4-carboxylate
CID 4511377
2-(5,5-Dimethylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid;2-(3,3-dimethylcyclohexyl)oxycarbonylbenzoic acid;bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol)
CID 418939
Ethyl 4-(3-ethoxycarbonylquinolin-4-yl)quinoline-3-carboxylate
CID 15250003
Ethyl 4-phenylquinoline-3-carboxylate
CID 12469506
Methyl 4-methylquinoline-3-carboxylate
CID 12872625
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate?
The IUPAC name of 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate (CID 158670199) is 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate.
What is the SMILES notation for 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate?
The canonical SMILES for 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate is CC(C)C.CC1CCCCC1.CCC(CC)CC.COC(=O)c1cccnc1.COC(=O)c1cnc2ccccc2c1.O=C([O-])c1cccnc1.O=C([O-])c1cnc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccncc1.
What is the InChIKey of 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate?
The InChIKey is IDVVXZCOWUHNBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H9NO2.C10H7NO2.2C9H7N.C7H7NO2.C7H14.C7H16.C6H5NO2.C5H5N.C4H10/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-10-7(9)6-3-2-4-8-5-6;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;8-6(9)5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-4(2)3/h2-7H,1H3;1-6H,(H,12,13);2*1-7H;2-5H,1H3;7H,2-6H2,1H3;7H,4-6H2,1-3H3;1-4H,(H,8,9);1-5H;4H,1-3H3/p-2.
What are the key properties of 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate?
3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate has a molecular weight of 1212.55 g/mol, XLogP of 15.57, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentane;isoquinoline;methylcyclohexane;2-methylpropane;methyl pyridine-3-carboxylate;methyl quinoline-3-carboxylate;pyridine;pyridine-3-carboxylate;quinoline;quinoline-3-carboxylate is sourced from PubChem (CID 158670199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).