4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide

C20H21N3O4 — CID 75529508

IUPAC4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide
SMILESCc1cccc(OC[C@H]2C[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C20H21N3O4/c1-12-3-2-4-17(22-12)27-11-15-9-16(19(25)18(15)24)23-20(26)14-7-5-13(10-21)6-8-14/h2-8,15-16,18-19,24-25H,9,11H2,1H3,(H,23,26)/t15-,16-,18-,19+/m1/s1
InChIKeyYAGFWCOWTLSAIZ-RWQQGDIJSA-N
MW367.41 g/mol
LogP1.18
Rot. Bonds5

About 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide

4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide (PubChem CID 75529508) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide
PubChem CID75529508
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide
SMILESCc1cccc(OC[C@H]2C[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C20H21N3O4/c1-12-3-2-4-17(22-12)27-11-15-9-16(19(25)18(15)24)23-20(26)14-7-5-13(10-21)6-8-14/h2-8,15-16,18-19,24-25H,9,11H2,1H3,(H,23,26)/t15-,16-,18-,19+/m1/s1
InChIKeyYAGFWCOWTLSAIZ-RWQQGDIJSA-N
XLogP1.18
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide?
The IUPAC name of 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide (CID 75529508) is 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide?
The canonical SMILES for 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide is Cc1cccc(OC[C@H]2C[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide?
The InChIKey is YAGFWCOWTLSAIZ-RWQQGDIJSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-3-2-4-17(22-12)27-11-15-9-16(19(25)18(15)24)23-20(26)14-7-5-13(10-21)6-8-14/h2-8,15-16,18-19,24-25H,9,11H2,1H3,(H,23,26)/t15-,16-,18-,19+/m1/s1.
What are the key properties of 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide?
4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide has a molecular weight of 367.41 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]benzamide is sourced from PubChem (CID 75529508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).