2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol

C25H31NO4S — CID 123806428

IUPAC2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol
SMILESCS(=O)(=O)C1CC(O)CC(c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCC4)c2)O1
InChIInChI=1S/C25H31NO4S/c1-31(28,29)25-15-21(27)14-24(30-25)19-8-9-22(17-6-7-17)20(13-19)11-16-4-5-18-3-2-10-26-23(18)12-16/h4-5,8-9,12-13,17,21,24-27H,2-3,6-7,10-11,14-15H2,1H3
InChIKeyYEHYNNVRFAXSGF-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.10
Rot. Bonds5

About 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol

2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol (PubChem CID 123806428) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol
PubChem CID123806428
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol
SMILESCS(=O)(=O)C1CC(O)CC(c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCC4)c2)O1
InChIInChI=1S/C25H31NO4S/c1-31(28,29)25-15-21(27)14-24(30-25)19-8-9-22(17-6-7-17)20(13-19)11-16-4-5-18-3-2-10-26-23(18)12-16/h4-5,8-9,12-13,17,21,24-27H,2-3,6-7,10-11,14-15H2,1H3
InChIKeyYEHYNNVRFAXSGF-UHFFFAOYSA-N
XLogP4.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol?
The IUPAC name of 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol (CID 123806428) is 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol.
What is the SMILES notation for 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol?
The canonical SMILES for 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol is CS(=O)(=O)C1CC(O)CC(c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCC4)c2)O1.
What is the InChIKey of 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol?
The InChIKey is YEHYNNVRFAXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-31(28,29)25-15-21(27)14-24(30-25)19-8-9-22(17-6-7-17)20(13-19)11-16-4-5-18-3-2-10-26-23(18)12-16/h4-5,8-9,12-13,17,21,24-27H,2-3,6-7,10-11,14-15H2,1H3.
What are the key properties of 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol?
2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol has a molecular weight of 441.59 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxan-4-ol is sourced from PubChem (CID 123806428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).