1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]

C25H29N — CID 142131827

IUPAC1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]
SMILESCC1=CC=C(C#Cc2ccc3c(c2)C(C)(C)CC2(CCC2)N3C)CC=C1
InChIInChI=1S/C25H29N/c1-19-7-5-8-20(10-9-19)11-12-21-13-14-23-22(17-21)24(2,3)18-25(26(23)4)15-6-16-25/h5,7,9-10,13-14,17H,6,8,15-16,18H2,1-4H3
InChIKeyAMXABXQVHIPXOZ-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.91
Rot. Bonds

About 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]

1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane] (PubChem CID 142131827) has the molecular formula C25H29N and a molecular weight of 343.51 g/mol. Its IUPAC name is 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane].

Molecular Properties

Compound Name1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]
PubChem CID142131827
Molecular FormulaC25H29N
Molecular Weight343.51 g/mol
Exact Mass343.23
IUPAC Name1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]
SMILESCC1=CC=C(C#Cc2ccc3c(c2)C(C)(C)CC2(CCC2)N3C)CC=C1
InChIInChI=1S/C25H29N/c1-19-7-5-8-20(10-9-19)11-12-21-13-14-23-22(17-21)24(2,3)18-25(26(23)4)15-6-16-25/h5,7,9-10,13-14,17H,6,8,15-16,18H2,1-4H3
InChIKeyAMXABXQVHIPXOZ-UHFFFAOYSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane] with MolForge

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Related Compounds

1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline
CID 91312759
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(2-cyclopenta-1,4-dien-1-ylethynyl)benzene
CID 138976001
5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene
CID 102028478
[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl]-phenyldiazene
CID 139241625
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-phenylbenzene
CID 102382903
5-[2-(1H-inden-5-yl)ethynyl]-1H-indene
CID 123225613
4,4-dimethyl-6-[(E)-3-methylpent-3-en-1-ynyl]-1-prop-2-ynyl-2,3-dihydroquinoline
CID 134256191
2-[2-[4-[2-(5,10-dimethylphenazin-2-yl)ethynyl]phenyl]ethynyl]-5,10-dimethylphenazine
CID 11734255
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene
CID 102382902
3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 178096887
1-[(1R)-1,5,5-trimethylspiro[1,4-dihydro-2-benzazepine-3,1'-cyclohexane]-2-yl]ethanone
CID 1296486
1,4,4-trimethyl-2,3-dihydroquinolin-6-amine
CID 53407083

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]?
The IUPAC name of 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane] (CID 142131827) is 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane].
What is the SMILES notation for 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]?
The canonical SMILES for 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane] is CC1=CC=C(C#Cc2ccc3c(c2)C(C)(C)CC2(CCC2)N3C)CC=C1.
What is the InChIKey of 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]?
The InChIKey is AMXABXQVHIPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N/c1-19-7-5-8-20(10-9-19)11-12-21-13-14-23-22(17-21)24(2,3)18-25(26(23)4)15-6-16-25/h5,7,9-10,13-14,17H,6,8,15-16,18H2,1-4H3.
What are the key properties of 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]?
1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane] has a molecular weight of 343.51 g/mol, XLogP of 5.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane] is sourced from PubChem (CID 142131827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).