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

C26H28N2O3 — CID 167566488

IUPACtrans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc(-c2cncc(CCc3ccc(C)cc3)c2)ccc1OC
InChIInChI=1S/C26H28N2O3/c1-4-31-26(29)22-14-21(22)25-24(30-3)12-11-23(28-25)20-13-19(15-27-16-20)10-9-18-7-5-17(2)6-8-18/h5-8,11-13,15-16,21-22H,4,9-10,14H2,1-3H3/t21-,22-/m0/s1
InChIKeyKDQLPVAWJQCOGE-VXKWHMMOSA-N
MW416.52 g/mol
LogP4.91
Rot. Bonds8

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

trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 167566488) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
PubChem CID167566488
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Nametrans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc(-c2cncc(CCc3ccc(C)cc3)c2)ccc1OC
InChIInChI=1S/C26H28N2O3/c1-4-31-26(29)22-14-21(22)25-24(30-3)12-11-23(28-25)20-13-19(15-27-16-20)10-9-18-7-5-17(2)6-8-18/h5-8,11-13,15-16,21-22H,4,9-10,14H2,1-3H3/t21-,22-/m0/s1
InChIKeyKDQLPVAWJQCOGE-VXKWHMMOSA-N
XLogP4.91
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (CID 167566488) is trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1nc(-c2cncc(CCc3ccc(C)cc3)c2)ccc1OC.
What is the InChIKey of trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is KDQLPVAWJQCOGE-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-31-26(29)22-14-21(22)25-24(30-3)12-11-23(28-25)20-13-19(15-27-16-20)10-9-18-7-5-17(2)6-8-18/h5-8,11-13,15-16,21-22H,4,9-10,14H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167566488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).