2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide

C20H30N4O2 — CID 9249832

IUPAC2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCCCC2)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C20H30N4O2/c1-15-16(2)24(13-17-8-7-11-26-17)20(18(15)12-21)22-19(25)14-23-9-5-3-4-6-10-23/h17H,3-11,13-14H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyUMYGHSUBOQCBQY-QGZVFWFLSA-N
MW358.49 g/mol
LogP2.97
Rot. Bonds5

About 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide

2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide (PubChem CID 9249832) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
PubChem CID9249832
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCCCC2)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C20H30N4O2/c1-15-16(2)24(13-17-8-7-11-26-17)20(18(15)12-21)22-19(25)14-23-9-5-3-4-6-10-23/h17H,3-11,13-14H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyUMYGHSUBOQCBQY-QGZVFWFLSA-N
XLogP2.97
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide (CID 9249832) is 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCCCCC2)n(C[C@H]2CCCO2)c1C.
What is the InChIKey of 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The InChIKey is UMYGHSUBOQCBQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15-16(2)24(13-17-8-7-11-26-17)20(18(15)12-21)22-19(25)14-23-9-5-3-4-6-10-23/h17H,3-11,13-14H2,1-2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide has a molecular weight of 358.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is sourced from PubChem (CID 9249832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).