2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H31N5 — CID 99827932

IUPAC2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCN1CCN(C[C@@H](C)CNc2nc3c(cc2C#N)CCCC3)CC1
InChIInChI=1S/C20H31N5/c1-3-24-8-10-25(11-9-24)15-16(2)14-22-20-18(13-21)12-17-6-4-5-7-19(17)23-20/h12,16H,3-11,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyRHAOWUBOHBHWIG-INIZCTEOSA-N
MW341.50 g/mol
LogP2.52
Rot. Bonds6

About 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 99827932) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID99827932
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCN1CCN(C[C@@H](C)CNc2nc3c(cc2C#N)CCCC3)CC1
InChIInChI=1S/C20H31N5/c1-3-24-8-10-25(11-9-24)15-16(2)14-22-20-18(13-21)12-17-6-4-5-7-19(17)23-20/h12,16H,3-11,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyRHAOWUBOHBHWIG-INIZCTEOSA-N
XLogP2.52
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 99827932) is 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCN1CCN(C[C@@H](C)CNc2nc3c(cc2C#N)CCCC3)CC1.
What is the InChIKey of 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RHAOWUBOHBHWIG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N5/c1-3-24-8-10-25(11-9-24)15-16(2)14-22-20-18(13-21)12-17-6-4-5-7-19(17)23-20/h12,16H,3-11,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 341.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 99827932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).