1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile

C22H22N4O — CID 153386492

IUPAC1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](C)C3)cc(C#N)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O/c1-14-9-18-7-8-21(14)25(18)13-22(27)20-10-19(12-24)26(15(20)2)17-5-3-16(11-23)4-6-17/h3-6,10,14,18,21H,7-9,13H2,1-2H3/t14-,18?,21?/m0/s1
InChIKeyOHCMWUCHMQECRG-DFLTZVLMSA-N
MW358.45 g/mol
LogP3.58
Rot. Bonds4

About 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile

1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile (PubChem CID 153386492) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile
PubChem CID153386492
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](C)C3)cc(C#N)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O/c1-14-9-18-7-8-21(14)25(18)13-22(27)20-10-19(12-24)26(15(20)2)17-5-3-16(11-23)4-6-17/h3-6,10,14,18,21H,7-9,13H2,1-2H3/t14-,18?,21?/m0/s1
InChIKeyOHCMWUCHMQECRG-DFLTZVLMSA-N
XLogP3.58
TPSA72.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile (CID 153386492) is 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile is Cc1c(C(=O)CN2C3CCC2[C@@H](C)C3)cc(C#N)n1-c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile?
The InChIKey is OHCMWUCHMQECRG-DFLTZVLMSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14-9-18-7-8-21(14)25(18)13-22(27)20-10-19(12-24)26(15(20)2)17-5-3-16(11-23)4-6-17/h3-6,10,14,18,21H,7-9,13H2,1-2H3/t14-,18?,21?/m0/s1.
What are the key properties of 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile?
1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-5-methyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 153386492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).