N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide

C28H36N2O6 — CID 25465826

IUPACN-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide
SMILESCOc1ccc([C@H]2CCCN2C(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C28H36N2O6/c1-33-23-13-12-19(15-24(23)34-2)22-11-8-14-30(22)28(32)20-16-25(35-3)26(36-4)17-21(20)29-27(31)18-9-6-5-7-10-18/h12-13,15-18,22H,5-11,14H2,1-4H3,(H,29,31)/t22-/m1/s1
InChIKeyNWJJLLKIFZMILT-JOCHJYFZSA-N
MW496.60 g/mol
LogP5.22
Rot. Bonds8

About N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide

N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide (PubChem CID 25465826) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide
PubChem CID25465826
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC NameN-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide
SMILESCOc1ccc([C@H]2CCCN2C(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C28H36N2O6/c1-33-23-13-12-19(15-24(23)34-2)22-11-8-14-30(22)28(32)20-16-25(35-3)26(36-4)17-21(20)29-27(31)18-9-6-5-7-10-18/h12-13,15-18,22H,5-11,14H2,1-4H3,(H,29,31)/t22-/m1/s1
InChIKeyNWJJLLKIFZMILT-JOCHJYFZSA-N
XLogP5.22
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 29357961
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
N-[4-[4-(cyclohexanecarbonylamino)-3-methoxyphenyl]-2-methoxyphenyl]cyclohexanecarboxamide
CID 3502281
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 56810913
N-[[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18154932
[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 42938821

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide (CID 25465826) is N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide is COc1ccc([C@H]2CCCN2C(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCCC2)cc1OC.
What is the InChIKey of N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide?
The InChIKey is NWJJLLKIFZMILT-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-33-23-13-12-19(15-24(23)34-2)22-11-8-14-30(22)28(32)20-16-25(35-3)26(36-4)17-21(20)29-27(31)18-9-6-5-7-10-18/h12-13,15-18,22H,5-11,14H2,1-4H3,(H,29,31)/t22-/m1/s1.
What are the key properties of N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide?
N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide has a molecular weight of 496.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 25465826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).