cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide

C22H27NO5 — CID 71562997

IUPACcis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cc([C@H]2C[C@]2(CO)C(=O)NCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27NO5/c1-14-5-7-15(8-6-14)12-23-21(25)22(13-24)11-17(22)16-9-18(26-2)20(28-4)19(10-16)27-3/h5-10,17,24H,11-13H2,1-4H3,(H,23,25)/t17-,22-/m1/s1
InChIKeyZRQIJJNHVZOBLL-VGOFRKELSA-N
MW385.46 g/mol
LogP2.80
Rot. Bonds8

About cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide

cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 71562997) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
PubChem CID71562997
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namecis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cc([C@H]2C[C@]2(CO)C(=O)NCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27NO5/c1-14-5-7-15(8-6-14)12-23-21(25)22(13-24)11-17(22)16-9-18(26-2)20(28-4)19(10-16)27-3/h5-10,17,24H,11-13H2,1-4H3,(H,23,25)/t17-,22-/m1/s1
InChIKeyZRQIJJNHVZOBLL-VGOFRKELSA-N
XLogP2.80
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide (CID 71562997) is cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide is COc1cc([C@H]2C[C@]2(CO)C(=O)NCc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is ZRQIJJNHVZOBLL-VGOFRKELSA-N. The full InChI is InChI=1S/C22H27NO5/c1-14-5-7-15(8-6-14)12-23-21(25)22(13-24)11-17(22)16-9-18(26-2)20(28-4)19(10-16)27-3/h5-10,17,24H,11-13H2,1-4H3,(H,23,25)/t17-,22-/m1/s1.
What are the key properties of cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71562997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).