cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide

C24H24N2O4 — CID 118716942

IUPACcis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCOc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cccnc2)cc1OC
InChIInChI=1S/C24H24N2O4/c1-28-21-11-10-19(13-22(21)29-2)30-16-24(17-7-4-3-5-8-17)14-20(24)23(27)26-18-9-6-12-25-15-18/h3-13,15,20H,14,16H2,1-2H3,(H,26,27)/t20-,24+/m0/s1
InChIKeyLPGQBSBYTMECHF-GBXCKJPGSA-N
MW404.47 g/mol
LogP4.07
Rot. Bonds8

About cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide

cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 118716942) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID118716942
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namecis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCOc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cccnc2)cc1OC
InChIInChI=1S/C24H24N2O4/c1-28-21-11-10-19(13-22(21)29-2)30-16-24(17-7-4-3-5-8-17)14-20(24)23(27)26-18-9-6-12-25-15-18/h3-13,15,20H,14,16H2,1-2H3,(H,26,27)/t20-,24+/m0/s1
InChIKeyLPGQBSBYTMECHF-GBXCKJPGSA-N
XLogP4.07
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide (CID 118716942) is cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide is COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cccnc2)cc1OC.
What is the InChIKey of cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is LPGQBSBYTMECHF-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-28-21-11-10-19(13-22(21)29-2)30-16-24(17-7-4-3-5-8-17)14-20(24)23(27)26-18-9-6-12-25-15-18/h3-13,15,20H,14,16H2,1-2H3,(H,26,27)/t20-,24+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 118716942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).