3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine

C115H131N5O2S — CID 159625439

IUPAC3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine
SMILESCC(C)c1c2c(nc3ccccc13)CCCC2.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1c2ccccc2nc2ccccc12.COc1c(C)nc2ccccc2c1C(C)C.COc1ccc2c(c1C(C)C)CCCC2.Cc1ccc2cccnc2c1C(C)C.Cc1ccc2ncccc2c1C(C)C.Cc1sc2ccccc2c1C(C)C
InChIInChI=1S/C17H16.C16H19N.C16H15N.C14H17NO.C14H20O.2C13H15N.C12H14S/c1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;2*1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16;1-9(2)13-11-7-5-6-8-12(11)15-10(3)14(13)16-4;1-10(2)14-12-7-5-4-6-11(12)8-9-13(14)15-3;1-9(2)13-10(3)6-7-12-11(13)5-4-8-14-12;1-9(2)12-10(3)6-7-11-5-4-8-14-13(11)12;1-8(2)12-9(3)13-11-7-5-4-6-10(11)12/h3-12H,1-2H3;3,5,7,9,11H,4,6,8,10H2,1-2H3;3-11H,1-2H3;5-9H,1-4H3;8-10H,4-7H2,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3
InChIKeyMOKRGKSGRXGMOD-UHFFFAOYSA-N
MW1647.41 g/mol
LogP32.90
Rot. Bonds10

About 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine

3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine (PubChem CID 159625439) has the molecular formula C115H131N5O2S and a molecular weight of 1647.41 g/mol. Its IUPAC name is 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine.

Molecular Properties

Compound Name3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine
PubChem CID159625439
Molecular FormulaC115H131N5O2S
Molecular Weight1647.41 g/mol
Exact Mass1646.00
IUPAC Name3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine
SMILESCC(C)c1c2c(nc3ccccc13)CCCC2.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1c2ccccc2nc2ccccc12.COc1c(C)nc2ccccc2c1C(C)C.COc1ccc2c(c1C(C)C)CCCC2.Cc1ccc2cccnc2c1C(C)C.Cc1ccc2ncccc2c1C(C)C.Cc1sc2ccccc2c1C(C)C
InChIInChI=1S/C17H16.C16H19N.C16H15N.C14H17NO.C14H20O.2C13H15N.C12H14S/c1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;2*1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16;1-9(2)13-11-7-5-6-8-12(11)15-10(3)14(13)16-4;1-10(2)14-12-7-5-4-6-11(12)8-9-13(14)15-3;1-9(2)13-10(3)6-7-12-11(13)5-4-8-14-12;1-9(2)12-10(3)6-7-11-5-4-8-14-13(11)12;1-8(2)12-9(3)13-11-7-5-4-6-10(11)12/h3-12H,1-2H3;3,5,7,9,11H,4,6,8,10H2,1-2H3;3-11H,1-2H3;5-9H,1-4H3;8-10H,4-7H2,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3
InChIKeyMOKRGKSGRXGMOD-UHFFFAOYSA-N
XLogP32.90
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001647.41
LogP ≤ 532.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine with MolForge

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Related Compounds

CID 158077388
CID 158077388
CID 158222162
CID 158222162
2-Tert-butyl-1-benzothiophene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-4-fluoronaphthalene;2-tert-butyl-1-fluoronaphthalene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;7-tert-butyl-3-methoxyisoquinoline;6-tert-butyl-1-methoxynaphthalene;6-tert-butyl-2-methoxyquinoline;6-tert-butyl-1-methylindole;2-tert-butyl-1-methylnaphthalene;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;1-tert-butyl-2-phenylbenzene;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethyl)benzene
CID 158695138
CID 160019839
CID 160019839
8-Methoxy-5-[5-[4-[5-(8-methoxyquinolin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]quinoline
CID 16081247
6-(1-Benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
CID 23156583
7-(1-Benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
CID 23156637
10-(3-Isoquinolin-1-yl-4-methylphenyl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine
CID 117802674
12-(4-Methoxyphenyl)-5-phenyl-11-(3-pyridin-3-ylphenyl)-23-thia-5-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,6,8,11,14,16(24),17,19,21-undecaene
CID 117878485
2-Ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 123387898
1-Ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium
CID 123745563
2-[[4-[7,12-Bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline
CID 123906767

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine?
The IUPAC name of 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine (CID 159625439) is 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine.
What is the SMILES notation for 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine?
The canonical SMILES for 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine is CC(C)c1c2c(nc3ccccc13)CCCC2.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1c2ccccc2nc2ccccc12.COc1c(C)nc2ccccc2c1C(C)C.COc1ccc2c(c1C(C)C)CCCC2.Cc1ccc2cccnc2c1C(C)C.Cc1ccc2ncccc2c1C(C)C.Cc1sc2ccccc2c1C(C)C.
What is the InChIKey of 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine?
The InChIKey is MOKRGKSGRXGMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16.C16H19N.C16H15N.C14H17NO.C14H20O.2C13H15N.C12H14S/c1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;2*1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16;1-9(2)13-11-7-5-6-8-12(11)15-10(3)14(13)16-4;1-10(2)14-12-7-5-4-6-11(12)8-9-13(14)15-3;1-9(2)13-10(3)6-7-12-11(13)5-4-8-14-12;1-9(2)12-10(3)6-7-11-5-4-8-14-13(11)12;1-8(2)12-9(3)13-11-7-5-4-6-10(11)12/h3-12H,1-2H3;3,5,7,9,11H,4,6,8,10H2,1-2H3;3-11H,1-2H3;5-9H,1-4H3;8-10H,4-7H2,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3.
What are the key properties of 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine?
3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine has a molecular weight of 1647.41 g/mol, XLogP of 32.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine is sourced from PubChem (CID 159625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).