6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H40N6O2 — CID 124868275

IUPAC6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC[C@@H]1CN(c2ccc(C#N)c(N3CCN(C[C@H](C)O)[C@@H](CC)C3)n2)CCN1C[C@H](C)O
InChIInChI=1S/C24H40N6O2/c1-5-21-16-29(11-9-27(21)14-18(3)31)23-8-7-20(13-25)24(26-23)30-12-10-28(15-19(4)32)22(6-2)17-30/h7-8,18-19,21-22,31-32H,5-6,9-12,14-17H2,1-4H3/t18-,19-,21+,22-/m0/s1
InChIKeyCVCPSBKPAACQDD-MPJJRAAHSA-N
MW444.62 g/mol
LogP1.52
Rot. Bonds8

About 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 124868275) has the molecular formula C24H40N6O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID124868275
Molecular FormulaC24H40N6O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC Name6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC[C@@H]1CN(c2ccc(C#N)c(N3CCN(C[C@H](C)O)[C@@H](CC)C3)n2)CCN1C[C@H](C)O
InChIInChI=1S/C24H40N6O2/c1-5-21-16-29(11-9-27(21)14-18(3)31)23-8-7-20(13-25)24(26-23)30-12-10-28(15-19(4)32)22(6-2)17-30/h7-8,18-19,21-22,31-32H,5-6,9-12,14-17H2,1-4H3/t18-,19-,21+,22-/m0/s1
InChIKeyCVCPSBKPAACQDD-MPJJRAAHSA-N
XLogP1.52
TPSA90.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 124868275) is 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile is CC[C@@H]1CN(c2ccc(C#N)c(N3CCN(C[C@H](C)O)[C@@H](CC)C3)n2)CCN1C[C@H](C)O.
What is the InChIKey of 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CVCPSBKPAACQDD-MPJJRAAHSA-N. The full InChI is InChI=1S/C24H40N6O2/c1-5-21-16-29(11-9-27(21)14-18(3)31)23-8-7-20(13-25)24(26-23)30-12-10-28(15-19(4)32)22(6-2)17-30/h7-8,18-19,21-22,31-32H,5-6,9-12,14-17H2,1-4H3/t18-,19-,21+,22-/m0/s1.
What are the key properties of 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 444.62 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 124868275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).