2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline

C30H39NO2S — CID 143602827

IUPAC2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline
SMILESCOc1ccc(CSc2ccc3c(c2)N=C(CC(C)(C)C)C2(CCC4CCOCC4)CC32)cc1
InChIInChI=1S/C30H39NO2S/c1-29(2,3)19-28-30(14-11-21-12-15-33-16-13-21)18-26(30)25-10-9-24(17-27(25)31-28)34-20-22-5-7-23(32-4)8-6-22/h5-10,17,21,26H,11-16,18-20H2,1-4H3
InChIKeyAQPVQFVNNZPDQZ-UHFFFAOYSA-N
MW477.71 g/mol
LogP8.19
Rot. Bonds8

About 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline

2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline (PubChem CID 143602827) has the molecular formula C30H39NO2S and a molecular weight of 477.71 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline
PubChem CID143602827
Molecular FormulaC30H39NO2S
Molecular Weight477.71 g/mol
Exact Mass477.27
IUPAC Name2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline
SMILESCOc1ccc(CSc2ccc3c(c2)N=C(CC(C)(C)C)C2(CCC4CCOCC4)CC32)cc1
InChIInChI=1S/C30H39NO2S/c1-29(2,3)19-28-30(14-11-21-12-15-33-16-13-21)18-26(30)25-10-9-24(17-27(25)31-28)34-20-22-5-7-23(32-4)8-6-22/h5-10,17,21,26H,11-16,18-20H2,1-4H3
InChIKeyAQPVQFVNNZPDQZ-UHFFFAOYSA-N
XLogP8.19
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline (CID 143602827) is 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline is COc1ccc(CSc2ccc3c(c2)N=C(CC(C)(C)C)C2(CCC4CCOCC4)CC32)cc1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline?
The InChIKey is AQPVQFVNNZPDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2S/c1-29(2,3)19-28-30(14-11-21-12-15-33-16-13-21)18-26(30)25-10-9-24(17-27(25)31-28)34-20-22-5-7-23(32-4)8-6-22/h5-10,17,21,26H,11-16,18-20H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline?
2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline has a molecular weight of 477.71 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline is sourced from PubChem (CID 143602827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).