2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile

C18H24N4O — CID 98763904

IUPAC2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESC[C@H](O)CN1CCN(Cc2cn3ccccc3c2C#N)C[C@H]1C
InChIInChI=1S/C18H24N4O/c1-14-10-20(7-8-21(14)11-15(2)23)12-16-13-22-6-4-3-5-18(22)17(16)9-19/h3-6,13-15,23H,7-8,10-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyBLAPBLSRFUDYNE-CABCVRRESA-N
MW312.42 g/mol
LogP1.70
Rot. Bonds4

About 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile

2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 98763904) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID98763904
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESC[C@H](O)CN1CCN(Cc2cn3ccccc3c2C#N)C[C@H]1C
InChIInChI=1S/C18H24N4O/c1-14-10-20(7-8-21(14)11-15(2)23)12-16-13-22-6-4-3-5-18(22)17(16)9-19/h3-6,13-15,23H,7-8,10-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyBLAPBLSRFUDYNE-CABCVRRESA-N
XLogP1.70
TPSA54.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile (CID 98763904) is 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile is C[C@H](O)CN1CCN(Cc2cn3ccccc3c2C#N)C[C@H]1C.
What is the InChIKey of 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is BLAPBLSRFUDYNE-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N4O/c1-14-10-20(7-8-21(14)11-15(2)23)12-16-13-22-6-4-3-5-18(22)17(16)9-19/h3-6,13-15,23H,7-8,10-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 98763904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).