1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline

C43H42N2OS — CID 140991969

IUPAC1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline
SMILESC1=C(C2(C3CCCCC3)CCC(c3ccco3)(c3cccs3)C2(c2ccc3ccccc3n2)c2nccc3ccccc23)CCCC1
InChIInChI=1S/C43H42N2OS/c1-3-15-33(16-4-1)41(34-17-5-2-6-18-34)26-27-42(38-21-11-29-46-38,39-22-12-30-47-39)43(41,37-24-23-32-14-8-10-20-36(32)45-37)40-35-19-9-7-13-31(35)25-28-44-40/h7-15,19-25,28-30,34H,1-6,16-18,26-27H2
InChIKeyXKDUMJOMPKNQLT-UHFFFAOYSA-N
MW634.89 g/mol
LogP11.57
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline

1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline (PubChem CID 140991969) has the molecular formula C43H42N2OS and a molecular weight of 634.89 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline
PubChem CID140991969
Molecular FormulaC43H42N2OS
Molecular Weight634.89 g/mol
Exact Mass634.30
IUPAC Name1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline
SMILESC1=C(C2(C3CCCCC3)CCC(c3ccco3)(c3cccs3)C2(c2ccc3ccccc3n2)c2nccc3ccccc23)CCCC1
InChIInChI=1S/C43H42N2OS/c1-3-15-33(16-4-1)41(34-17-5-2-6-18-34)26-27-42(38-21-11-29-46-38,39-22-12-30-47-39)43(41,37-24-23-32-14-8-10-20-36(32)45-37)40-35-19-9-7-13-31(35)25-28-44-40/h7-15,19-25,28-30,34H,1-6,16-18,26-27H2
InChIKeyXKDUMJOMPKNQLT-UHFFFAOYSA-N
XLogP11.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
4-[4-(Furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23437885
4-[4-(Furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438197
4-[4-(Furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23438234
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
2-[7-(9H-fluoren-9-yl)-2-(furan-2-yl)-8-methyl-3-thiophen-2-ylnaphthalen-1-yl]pyridine
CID 53850286
2-[3-(Furan-2-yl)-5-thiophen-2-yl-4-pyridinyl]quinoline
CID 54311171
2-[8-(Furan-2-yl)-3-pyridin-2-yl-2-thiophen-2-ylnaphthalen-1-yl]quinoline
CID 54326698
9-(5-Pyridin-4-ylfuran-2-yl)sulfanylacridine
CID 118429102
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine
CID 118477963
N-(4-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-N-[4-(9-pyridin-3-ylfluoren-9-yl)phenyl]naphthalen-1-amine
CID 124144651

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline?
The IUPAC name of 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline (CID 140991969) is 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline is C1=C(C2(C3CCCCC3)CCC(c3ccco3)(c3cccs3)C2(c2ccc3ccccc3n2)c2nccc3ccccc23)CCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline?
The InChIKey is XKDUMJOMPKNQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2OS/c1-3-15-33(16-4-1)41(34-17-5-2-6-18-34)26-27-42(38-21-11-29-46-38,39-22-12-30-47-39)43(41,37-24-23-32-14-8-10-20-36(32)45-37)40-35-19-9-7-13-31(35)25-28-44-40/h7-15,19-25,28-30,34H,1-6,16-18,26-27H2.
What are the key properties of 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline?
1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline has a molecular weight of 634.89 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)-2-cyclohexyl-5-(furan-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylcyclopentyl]isoquinoline is sourced from PubChem (CID 140991969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).