cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide

C24H24N2O4 — CID 118716937

IUPACcis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(COc3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIInChI=1S/C24H24N2O4/c1-28-20-12-11-17(14-21(20)29-2)24(16-30-18-8-4-3-5-9-18)15-19(24)23(27)26-22-10-6-7-13-25-22/h3-14,19H,15-16H2,1-2H3,(H,25,26,27)/t19-,24+/m0/s1
InChIKeyQVPVVEXTVJPQSR-YADARESESA-N
MW404.47 g/mol
LogP4.07
Rot. Bonds8

About cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide

cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 118716937) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID118716937
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namecis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(COc3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIInChI=1S/C24H24N2O4/c1-28-20-12-11-17(14-21(20)29-2)24(16-30-18-8-4-3-5-9-18)15-19(24)23(27)26-22-10-6-7-13-25-22/h3-14,19H,15-16H2,1-2H3,(H,25,26,27)/t19-,24+/m0/s1
InChIKeyQVPVVEXTVJPQSR-YADARESESA-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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Related Compounds

US10155760, Example 6
CID 118419763
US10155760, Example 2
CID 118420021
US10155760, Example 25
CID 118420413
4-(Propan-2-yloxy)-N-(pyridin-2-YL)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 16015944
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 762085
N-(3-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17394922
N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 24982977
N-(3-methyl-2-pyridinyl)-9H-xanthene-9-carboxamide
CID 1221732
3-cyclopentyloxy-4-methoxy-N-pyridin-2-yl-benzamide
CID 10380805
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenylcyclopropane-1-carboxamide
CID 57388650
N-(5-cyano-2-pyridinyl)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenylcyclopropane-1-carboxamide
CID 67980311
cis-(1R,2S)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenyl-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 67980666

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide (CID 118716937) is cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide is COc1ccc([C@]2(COc3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC.
What is the InChIKey of cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is QVPVVEXTVJPQSR-YADARESESA-N. The full InChI is InChI=1S/C24H24N2O4/c1-28-20-12-11-17(14-21(20)29-2)24(16-30-18-8-4-3-5-9-18)15-19(24)23(27)26-22-10-6-7-13-25-22/h3-14,19H,15-16H2,1-2H3,(H,25,26,27)/t19-,24+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-(3,4-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-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-dimethoxyphenyl)-2-(phenoxymethyl)-N-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 118716937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).