trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C23H28N2O4 — CID 129261176

IUPACtrans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3[C@H](C)O)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H28N2O4/c1-14-11-16(3-4-21(14)29-18-6-9-28-10-7-18)17-5-8-24-22(12-17)25-23(27)20-13-19(20)15(2)26/h3-5,8,11-12,15,18-20,26H,6-7,9-10,13H2,1-2H3,(H,24,25,27)/t15-,19-,20+/m0/s1
InChIKeyLYYREELJHAISSU-RYGJVYDSSA-N
MW396.49 g/mol
LogP3.57
Rot. Bonds6

About trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 129261176) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID129261176
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nametrans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3[C@H](C)O)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H28N2O4/c1-14-11-16(3-4-21(14)29-18-6-9-28-10-7-18)17-5-8-24-22(12-17)25-23(27)20-13-19(20)15(2)26/h3-5,8,11-12,15,18-20,26H,6-7,9-10,13H2,1-2H3,(H,24,25,27)/t15-,19-,20+/m0/s1
InChIKeyLYYREELJHAISSU-RYGJVYDSSA-N
XLogP3.57
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 129261176) is trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3[C@H](C)O)c2)ccc1OC1CCOCC1.
What is the InChIKey of trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is LYYREELJHAISSU-RYGJVYDSSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-11-16(3-4-21(14)29-18-6-9-28-10-7-18)17-5-8-24-22(12-17)25-23(27)20-13-19(20)15(2)26/h3-5,8,11-12,15,18-20,26H,6-7,9-10,13H2,1-2H3,(H,24,25,27)/t15-,19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129261176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).