3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane

C113H164N16O10S2 — CID 157109919

About 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane

3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane (PubChem CID 157109919) has the molecular formula C113H164N16O10S2 and a molecular weight of 1970.79 g/mol. Its IUPAC name is 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane.

Molecular Properties

• Compound Name: 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane
• PubChem CID: 157109919
• Molecular Formula: C113H164N16O10S2
• Molecular Weight: 1970.79 g/mol
• Exact Mass: 1969.23
• IUPAC Name: 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane
• SMILES: C.C=C1Cc2cnc(C(C)(C)C)cc2C1.CC(C)(C)C(=O)Cc1ccccc1.CC(C)(C)C(=O)Cc1cccnc1.CC(C)(C)C(=O)Cc1cccnn1.CC(C)(C)C(=O)Cc1ccncn1.CC(C)(C)C(=O)Cc1cnccn1.CC(C)(C)C(=O)Cc1cscn1.CC(C)(C)C(=O)Cc1ncccn1.CC(C)(C)C(=O)Cc1ncco1.CC(C)(C)C(=O)Cc1nccs1.CNCc1cnn(C(C)(C)C)c1
• InChI: InChI=1S/C13H17N.C12H16O.C11H15NO.4C10H14N2O.C9H17N3.C9H13NO2.2C9H13NOS.CH4/c1-9-5-10-7-12(13(2,3)4)14-8-11(10)6-9;1-12(2,3)11(13)9-10-7-5-4-6-8-10;1-11(2,3)10(13)7-9-5-4-6-12-8-9;1-10(2,3)9(13)6-8-7-11-4-5-12-8;1-10(2,3)9(13)6-8-4-5-11-7-12-8;1-10(2,3)8(13)7-9-11-5-4-6-12-9;1-10(2,3)9(13)7-8-5-4-6-11-12-8;1-9(2,3)12-7-8(5-10-4)6-11-12;1-9(2,3)7(11)6-8-10-4-5-12-8;1-9(2,3)8(11)4-7-5-12-6-10-7;1-9(2,3)7(11)6-8-10-4-5-12-8;/h7-8H,1,5-6H2,2-4H3;4-8H,9H2,1-3H3;4-6,8H,7H2,1-3H3;2*4-5,7H,6H2,1-3H3;2*4-6H,7H2,1-3H3;6-7,10H,5H2,1-4H3;4-5H,6H2,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;1H4
• InChIKey: AGSOVOFPKXXQEV-UHFFFAOYSA-N
• XLogP: 23.08
• TPSA: 364.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.79
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane?

The IUPAC name of 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane (CID 157109919) is 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane.

What is the SMILES notation for 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane?

The canonical SMILES for 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane is C.C=C1Cc2cnc(C(C)(C)C)cc2C1.CC(C)(C)C(=O)Cc1ccccc1.CC(C)(C)C(=O)Cc1cccnc1.CC(C)(C)C(=O)Cc1cccnn1.CC(C)(C)C(=O)Cc1ccncn1.CC(C)(C)C(=O)Cc1cnccn1.CC(C)(C)C(=O)Cc1cscn1.CC(C)(C)C(=O)Cc1ncccn1.CC(C)(C)C(=O)Cc1ncco1.CC(C)(C)C(=O)Cc1nccs1.CNCc1cnn(C(C)(C)C)c1.

What is the InChIKey of 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane?

The InChIKey is AGSOVOFPKXXQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C12H16O.C11H15NO.4C10H14N2O.C9H17N3.C9H13NO2.2C9H13NOS.CH4/c1-9-5-10-7-12(13(2,3)4)14-8-11(10)6-9;1-12(2,3)11(13)9-10-7-5-4-6-8-10;1-11(2,3)10(13)7-9-5-4-6-12-8-9;1-10(2,3)9(13)6-8-7-11-4-5-12-8;1-10(2,3)9(13)6-8-4-5-11-7-12-8;1-10(2,3)8(13)7-9-11-5-4-6-12-9;1-10(2,3)9(13)7-8-5-4-6-11-12-8;1-9(2,3)12-7-8(5-10-4)6-11-12;1-9(2,3)7(11)6-8-10-4-5-12-8;1-9(2,3)8(11)4-7-5-12-6-10-7;1-9(2,3)7(11)6-8-10-4-5-12-8;/h7-8H,1,5-6H2,2-4H3;4-8H,9H2,1-3H3;4-6,8H,7H2,1-3H3;2*4-5,7H,6H2,1-3H3;2*4-6H,7H2,1-3H3;6-7,10H,5H2,1-4H3;4-5H,6H2,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;1H4.

What are the key properties of 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane?

3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane has a molecular weight of 1970.79 g/mol, XLogP of 23.08, 20 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane is sourced from PubChem (CID 157109919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).