trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid

C23H28N2O2 — CID 59369174

IUPACtrans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCN1CCCc2cccc(CNc3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c21
InChIInChI=1S/C23H28N2O2/c1-2-12-25-13-4-7-17-5-3-6-18(22(17)25)15-24-19-10-8-16(9-11-19)20-14-21(20)23(26)27/h3,5-6,8-11,20-21,24H,2,4,7,12-15H2,1H3,(H,26,27)/t20-,21+/m0/s1
InChIKeyWTYALSXRAUYXPI-LEWJYISDSA-N
MW364.49 g/mol
LogP4.65
Rot. Bonds7

About trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59369174) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID59369174
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nametrans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCN1CCCc2cccc(CNc3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c21
InChIInChI=1S/C23H28N2O2/c1-2-12-25-13-4-7-17-5-3-6-18(22(17)25)15-24-19-10-8-16(9-11-19)20-14-21(20)23(26)27/h3,5-6,8-11,20-21,24H,2,4,7,12-15H2,1H3,(H,26,27)/t20-,21+/m0/s1
InChIKeyWTYALSXRAUYXPI-LEWJYISDSA-N
XLogP4.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid (CID 59369174) is trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid is CCCN1CCCc2cccc(CNc3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c21.
What is the InChIKey of trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is WTYALSXRAUYXPI-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-2-12-25-13-4-7-17-5-3-6-18(22(17)25)15-24-19-10-8-16(9-11-19)20-14-21(20)23(26)27/h3,5-6,8-11,20-21,24H,2,4,7,12-15H2,1H3,(H,26,27)/t20-,21+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[(1-propyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59369174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).