(2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile

C21H37N5O — CID 97157872

IUPAC(2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(CN3CCCC3)CC2)CC1
InChIInChI=1S/C21H37N5O/c1-18(2)20(15-22)25-11-13-26(14-12-25)21(27)17-24-9-5-19(6-10-24)16-23-7-3-4-8-23/h18-20H,3-14,16-17H2,1-2H3/t20-/m1/s1
InChIKeyJNLJGTXMITYMMX-HXUWFJFHSA-N
MW375.56 g/mol
LogP1.49
Rot. Bonds6

About (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile

(2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile (PubChem CID 97157872) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile
PubChem CID97157872
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name(2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(CN3CCCC3)CC2)CC1
InChIInChI=1S/C21H37N5O/c1-18(2)20(15-22)25-11-13-26(14-12-25)21(27)17-24-9-5-19(6-10-24)16-23-7-3-4-8-23/h18-20H,3-14,16-17H2,1-2H3/t20-/m1/s1
InChIKeyJNLJGTXMITYMMX-HXUWFJFHSA-N
XLogP1.49
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile (CID 97157872) is (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(CN3CCCC3)CC2)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is JNLJGTXMITYMMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H37N5O/c1-18(2)20(15-22)25-11-13-26(14-12-25)21(27)17-24-9-5-19(6-10-24)16-23-7-3-4-8-23/h18-20H,3-14,16-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile?
(2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 375.56 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 97157872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).