4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile

C22H24N4 — CID 100770745

IUPAC4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
SMILESC[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2cccc3ccccc23)C1
InChIInChI=1S/C22H24N4/c1-16-6-5-11-25(14-16)22-21(24)12-19(13-23)26(22)15-18-9-4-8-17-7-2-3-10-20(17)18/h2-4,7-10,12,16H,5-6,11,14-15,24H2,1H3/t16-/m0/s1
InChIKeyRJZSWFWCQZSPLX-INIZCTEOSA-N
MW344.46 g/mol
LogP4.38
Rot. Bonds3

About 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile

4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile (PubChem CID 100770745) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
PubChem CID100770745
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
SMILESC[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2cccc3ccccc23)C1
InChIInChI=1S/C22H24N4/c1-16-6-5-11-25(14-16)22-21(24)12-19(13-23)26(22)15-18-9-4-8-17-7-2-3-10-20(17)18/h2-4,7-10,12,16H,5-6,11,14-15,24H2,1H3/t16-/m0/s1
InChIKeyRJZSWFWCQZSPLX-INIZCTEOSA-N
XLogP4.38
TPSA57.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168370
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
CID 125062370
4-amino-5-[(3R)-3-methylpiperidin-1-yl]-1-prop-2-enylpyrrole-2-carbonitrile
CID 100770639
4-amino-5-chloro-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100775576
4-amino-5-(3-methoxyphenoxy)-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100774435
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100770956
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
5-methyl-4-(3-methylpiperidin-1-yl)-2-(2-naphthalen-1-ylethyl)pyridine;hydrochloride
CID 14441370
4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100772073
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 125062428
1-(3-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 2948345
4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 100770819

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile (CID 100770745) is 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile is C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2cccc3ccccc23)C1.
What is the InChIKey of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile?
The InChIKey is RJZSWFWCQZSPLX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4/c1-16-6-5-11-25(14-16)22-21(24)12-19(13-23)26(22)15-18-9-4-8-17-7-2-3-10-20(17)18/h2-4,7-10,12,16H,5-6,11,14-15,24H2,1H3/t16-/m0/s1.
What are the key properties of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile?
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile has a molecular weight of 344.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100770745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).