trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol

C19H26N2O3 — CID 133495450

IUPACtrans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol
SMILESCCOc1cc2nccc(N[C@H]3CCCC[C@@H]3O)c2cc1OCC
InChIInChI=1S/C19H26N2O3/c1-3-23-18-11-13-14(21-15-7-5-6-8-17(15)22)9-10-20-16(13)12-19(18)24-4-2/h9-12,15,17,22H,3-8H2,1-2H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyJOCZRWQFNIGZOW-RDJZCZTQSA-N
MW330.43 g/mol
LogP3.75
Rot. Bonds6

About trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol

trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol (PubChem CID 133495450) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol
PubChem CID133495450
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametrans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol
SMILESCCOc1cc2nccc(N[C@H]3CCCC[C@@H]3O)c2cc1OCC
InChIInChI=1S/C19H26N2O3/c1-3-23-18-11-13-14(21-15-7-5-6-8-17(15)22)9-10-20-16(13)12-19(18)24-4-2/h9-12,15,17,22H,3-8H2,1-2H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyJOCZRWQFNIGZOW-RDJZCZTQSA-N
XLogP3.75
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol (CID 133495450) is trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol is CCOc1cc2nccc(N[C@H]3CCCC[C@@H]3O)c2cc1OCC.
What is the InChIKey of trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is JOCZRWQFNIGZOW-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-23-18-11-13-14(21-15-7-5-6-8-17(15)22)9-10-20-16(13)12-19(18)24-4-2/h9-12,15,17,22H,3-8H2,1-2H3,(H,20,21)/t15-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 330.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(6,7-diethoxyquinolin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 133495450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).