(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide

C22H25N5O4 — CID 70131165

IUPAC(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2N[C@@H]2CCN(C(N)=O)C2)cc1OC
InChIInChI=1S/C22H25N5O4/c1-30-19-6-4-15(10-20(19)31-2)12-25-21(28)17-9-14(11-23)3-5-18(17)26-16-7-8-27(13-16)22(24)29/h3-6,9-10,16,26H,7-8,12-13H2,1-2H3,(H2,24,29)(H,25,28)/t16-/m1/s1
InChIKeyBYSIOOALRJUZLN-MRXNPFEDSA-N
MW423.47 g/mol
LogP2.07
Rot. Bonds7

About (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide

(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide (PubChem CID 70131165) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
PubChem CID70131165
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2N[C@@H]2CCN(C(N)=O)C2)cc1OC
InChIInChI=1S/C22H25N5O4/c1-30-19-6-4-15(10-20(19)31-2)12-25-21(28)17-9-14(11-23)3-5-18(17)26-16-7-8-27(13-16)22(24)29/h3-6,9-10,16,26H,7-8,12-13H2,1-2H3,(H2,24,29)(H,25,28)/t16-/m1/s1
InChIKeyBYSIOOALRJUZLN-MRXNPFEDSA-N
XLogP2.07
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 70078289
2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
CID 67627989
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride
CID 22467368
(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 70340497
N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 19701886
3-[(4-cyano-2-pyridinyl)oxy]-N-[(3,4-dimethoxyphenyl)methyl]azetidine-1-carboxamide
CID 122252572
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
CID 70112914
3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028224

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide (CID 70131165) is (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide is COc1ccc(CNC(=O)c2cc(C#N)ccc2N[C@@H]2CCN(C(N)=O)C2)cc1OC.
What is the InChIKey of (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide?
The InChIKey is BYSIOOALRJUZLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-30-19-6-4-15(10-20(19)31-2)12-25-21(28)17-9-14(11-23)3-5-18(17)26-16-7-8-27(13-16)22(24)29/h3-6,9-10,16,26H,7-8,12-13H2,1-2H3,(H2,24,29)(H,25,28)/t16-/m1/s1.
What are the key properties of (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide?
(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70131165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).