1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline

C154H191FN26O2S — CID 159448381

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline
SMILESC1=Nc2ccccc2C1.C1CCC2NCCCC2C1.C1CCNCC1.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccnc(=O)[nH]1.Cn1cc(-c2cccc(F)c2)nn1.Cn1cc(-c2ccccc2)nn1.Cn1ccnn1.Cn1ccnn1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccccc1.c1ccncc1.c1cncnc1
InChIInChI=1S/C12H10.C10H8.C9H8FN3.C9H9N3.C9H17N.2C9H7N.2C8H7N.C8H6O.C7H5NS.2C6H6.C5H6N2O.C5H11N.C5H5N.C4H4N2.2C3H5N3.C3H4N2.8C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-13-6-9(11-12-13)7-3-2-4-8(10)5-7;1-12-7-9(10-11-12)8-5-3-2-4-6-8;3*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-4-2-3-6-5(8)7-4;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-6-3-2-4-5-6;1-2-5-3-4-1;8*1-2/h1-10H;1-8H;2-6H,1H3;2-7H,1H3;8-10H,1-7H2;2*1-7H;1-4,6H,5H2;1-6,9H;1-6H;1-5H;2*1-6H;2-3H,1H3,(H,6,7,8);6H,1-5H2;1-5H;1-4H;2*2-3H,1H3;1-3H,(H,4,5);8*1-2H3
InChIKeyLTAZJIRCJAMWQR-UHFFFAOYSA-N
MW2489.47 g/mol
LogP38.56
Rot. Bonds3

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline (PubChem CID 159448381) has the molecular formula C154H191FN26O2S and a molecular weight of 2489.47 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline
PubChem CID159448381
Molecular FormulaC154H191FN26O2S
Molecular Weight2489.47 g/mol
Exact Mass2487.53
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline
SMILESC1=Nc2ccccc2C1.C1CCC2NCCCC2C1.C1CCNCC1.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccnc(=O)[nH]1.Cn1cc(-c2cccc(F)c2)nn1.Cn1cc(-c2ccccc2)nn1.Cn1ccnn1.Cn1ccnn1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccccc1.c1ccncc1.c1cncnc1
InChIInChI=1S/C12H10.C10H8.C9H8FN3.C9H9N3.C9H17N.2C9H7N.2C8H7N.C8H6O.C7H5NS.2C6H6.C5H6N2O.C5H11N.C5H5N.C4H4N2.2C3H5N3.C3H4N2.8C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-13-6-9(11-12-13)7-3-2-4-8(10)5-7;1-12-7-9(10-11-12)8-5-3-2-4-6-8;3*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-4-2-3-6-5(8)7-4;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-6-3-2-4-5-6;1-2-5-3-4-1;8*1-2/h1-10H;1-8H;2-6H,1H3;2-7H,1H3;8-10H,1-7H2;2*1-7H;1-4,6H,5H2;1-6,9H;1-6H;1-5H;2*1-6H;2-3H,1H3,(H,6,7,8);6H,1-5H2;1-5H;1-4H;2*2-3H,1H3;1-3H,(H,4,5);8*1-2H3
InChIKeyLTAZJIRCJAMWQR-UHFFFAOYSA-N
XLogP38.56
TPSA339.96 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds3
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002489.47
LogP ≤ 538.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline (CID 159448381) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline is C1=Nc2ccccc2C1.C1CCC2NCCCC2C1.C1CCNCC1.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccnc(=O)[nH]1.Cn1cc(-c2cccc(F)c2)nn1.Cn1cc(-c2ccccc2)nn1.Cn1ccnn1.Cn1ccnn1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccccc1.c1ccncc1.c1cncnc1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline?
The InChIKey is LTAZJIRCJAMWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C10H8.C9H8FN3.C9H9N3.C9H17N.2C9H7N.2C8H7N.C8H6O.C7H5NS.2C6H6.C5H6N2O.C5H11N.C5H5N.C4H4N2.2C3H5N3.C3H4N2.8C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-13-6-9(11-12-13)7-3-2-4-8(10)5-7;1-12-7-9(10-11-12)8-5-3-2-4-6-8;3*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-4-2-3-6-5(8)7-4;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-6-3-2-4-5-6;1-2-5-3-4-1;8*1-2/h1-10H;1-8H;2-6H,1H3;2-7H,1H3;8-10H,1-7H2;2*1-7H;1-4,6H,5H2;1-6,9H;1-6H;1-5H;2*1-6H;2-3H,1H3,(H,6,7,8);6H,1-5H2;1-5H;1-4H;2*2-3H,1H3;1-3H,(H,4,5);8*1-2H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline has a molecular weight of 2489.47 g/mol, XLogP of 38.56, 3 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;ethane;4-(3-fluorophenyl)-1-methyltriazole;1H-imidazole;1H-indole;3H-indole;1-methyl-4-phenyltriazole;6-methyl-1H-pyrimidin-2-one;bis(1-methyltriazole);naphthalene;piperidine;pyridine;pyrimidine;quinoline is sourced from PubChem (CID 159448381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).