trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid

C23H22N2O4 — CID 167627764

IUPACtrans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cncc(OCc3ccc(C)cc3)c2)nc1[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C23H22N2O4/c1-14-3-5-15(6-4-14)13-29-17-9-16(11-24-12-17)20-7-8-21(28-2)22(25-20)18-10-19(18)23(26)27/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyKRMRCAPNCLIRDV-OALUTQOASA-N
MW390.44 g/mol
LogP4.23
Rot. Bonds7

About trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 167627764) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID167627764
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nametrans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cncc(OCc3ccc(C)cc3)c2)nc1[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C23H22N2O4/c1-14-3-5-15(6-4-14)13-29-17-9-16(11-24-12-17)20-7-8-21(28-2)22(25-20)18-10-19(18)23(26)27/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyKRMRCAPNCLIRDV-OALUTQOASA-N
XLogP4.23
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 167627764) is trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2cncc(OCc3ccc(C)cc3)c2)nc1[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is KRMRCAPNCLIRDV-OALUTQOASA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14-3-5-15(6-4-14)13-29-17-9-16(11-24-12-17)20-7-8-21(28-2)22(25-20)18-10-19(18)23(26)27/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-methoxy-6-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167627764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).