3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline

C132H185N10O4+ — CID 157384073

IUPAC3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline
SMILESCC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1=CCCC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CCC1.CC(C)(C)c1n[nH]c2c(C(C)(C)C)cccc2c1=O.CC(C)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)[n+](C)nc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)nnc2c(C(C)(C)C)cccc12.COc1cc(C(C)(C)C)nc2cccc(C(C)(C)C)c12
InChIInChI=1S/C22H29N.C21H29N.C20H29N.C18H27N2O.C18H25NO.C17H24N2O.C16H22N2O/c1-21(2,3)17-13-9-12-16-19(15-10-7-8-11-15)18(22(4,5)6)14-23-20(16)17;1-20(2,3)16-12-8-11-15-18(14-9-7-10-14)17(21(4,5)6)13-22-19(15)16;1-13(2)17-14-10-9-11-15(19(3,4)5)18(14)21-12-16(17)20(6,7)8;1-17(2,3)13-11-9-10-12-14(13)19-20(7)16(15(12)21-8)18(4,5)6;1-17(2,3)12-9-8-10-13-16(12)14(20-7)11-15(19-13)18(4,5)6;1-16(2,3)12-10-8-9-11-13(12)18-19-15(14(11)20-7)17(4,5)6;1-15(2,3)11-9-7-8-10-12(11)17-18-14(13(10)19)16(4,5)6/h9-10,12-14H,7-8,11H2,1-6H3;8,11-14H,7,9-10H2,1-6H3;9-13H,1-8H3;9-11H,1-8H3;8-11H,1-7H3;8-10H,1-7H3;7-9H,1-6H3,(H,17,19)/q;;;+1;;;
InChIKeyBLFJPMGBMNZLJX-UHFFFAOYSA-N
MW1976.00 g/mol
LogP34.70
Rot. Bonds6

About 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline

3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline (PubChem CID 157384073) has the molecular formula C132H185N10O4+ and a molecular weight of 1976.00 g/mol. Its IUPAC name is 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline.

Molecular Properties

Compound Name3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline
PubChem CID157384073
Molecular FormulaC132H185N10O4+
Molecular Weight1976.00 g/mol
Exact Mass1974.46
IUPAC Name3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline
SMILESCC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1=CCCC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CCC1.CC(C)(C)c1n[nH]c2c(C(C)(C)C)cccc2c1=O.CC(C)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)[n+](C)nc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)nnc2c(C(C)(C)C)cccc12.COc1cc(C(C)(C)C)nc2cccc(C(C)(C)C)c12
InChIInChI=1S/C22H29N.C21H29N.C20H29N.C18H27N2O.C18H25NO.C17H24N2O.C16H22N2O/c1-21(2,3)17-13-9-12-16-19(15-10-7-8-11-15)18(22(4,5)6)14-23-20(16)17;1-20(2,3)16-12-8-11-15-18(14-9-7-10-14)17(21(4,5)6)13-22-19(15)16;1-13(2)17-14-10-9-11-15(19(3,4)5)18(14)21-12-16(17)20(6,7)8;1-17(2,3)13-11-9-10-12-14(13)19-20(7)16(15(12)21-8)18(4,5)6;1-17(2,3)12-9-8-10-13-16(12)14(20-7)11-15(19-13)18(4,5)6;1-16(2,3)12-10-8-9-11-13(12)18-19-15(14(11)20-7)17(4,5)6;1-15(2,3)11-9-7-8-10-12(11)17-18-14(13(10)19)16(4,5)6/h9-10,12-14H,7-8,11H2,1-6H3;8,11-14H,7,9-10H2,1-6H3;9-13H,1-8H3;9-11H,1-8H3;8-11H,1-7H3;8-10H,1-7H3;7-9H,1-6H3,(H,17,19)/q;;;+1;;;
InChIKeyBLFJPMGBMNZLJX-UHFFFAOYSA-N
XLogP34.70
TPSA167.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.00
LogP ≤ 534.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline?
The IUPAC name of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline (CID 157384073) is 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline.
What is the SMILES notation for 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline?
The canonical SMILES for 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline is CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1=CCCC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CCC1.CC(C)(C)c1n[nH]c2c(C(C)(C)C)cccc2c1=O.CC(C)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)[n+](C)nc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)nnc2c(C(C)(C)C)cccc12.COc1cc(C(C)(C)C)nc2cccc(C(C)(C)C)c12.
What is the InChIKey of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline?
The InChIKey is BLFJPMGBMNZLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N.C21H29N.C20H29N.C18H27N2O.C18H25NO.C17H24N2O.C16H22N2O/c1-21(2,3)17-13-9-12-16-19(15-10-7-8-11-15)18(22(4,5)6)14-23-20(16)17;1-20(2,3)16-12-8-11-15-18(14-9-7-10-14)17(21(4,5)6)13-22-19(15)16;1-13(2)17-14-10-9-11-15(19(3,4)5)18(14)21-12-16(17)20(6,7)8;1-17(2,3)13-11-9-10-12-14(13)19-20(7)16(15(12)21-8)18(4,5)6;1-17(2,3)12-9-8-10-13-16(12)14(20-7)11-15(19-13)18(4,5)6;1-16(2,3)12-10-8-9-11-13(12)18-19-15(14(11)20-7)17(4,5)6;1-15(2,3)11-9-7-8-10-12(11)17-18-14(13(10)19)16(4,5)6/h9-10,12-14H,7-8,11H2,1-6H3;8,11-14H,7,9-10H2,1-6H3;9-13H,1-8H3;9-11H,1-8H3;8-11H,1-7H3;8-10H,1-7H3;7-9H,1-6H3,(H,17,19)/q;;;+1;;;.
What are the key properties of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline?
3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline has a molecular weight of 1976.00 g/mol, XLogP of 34.70, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-4-methoxy-2-methylcinnolin-2-ium;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-4-propan-2-ylquinoline is sourced from PubChem (CID 157384073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).