(3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione

C22H27N3O2S — CID 10620836

IUPAC(3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H27N3O2S/c26-21-20(12-15-6-2-1-3-7-15)25(22(27)19(14-28)24-21)13-17-11-10-16-8-4-5-9-18(16)23-17/h4-5,8-11,15,19-20,28H,1-3,6-7,12-14H2,(H,24,26)/t19-,20-/m0/s1
InChIKeySKDNVHHXHPMJHN-PMACEKPBSA-N
MW397.54 g/mol
LogP3.33
Rot. Bonds5

About (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione

(3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 10620836) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID10620836
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H27N3O2S/c26-21-20(12-15-6-2-1-3-7-15)25(22(27)19(14-28)24-21)13-17-11-10-16-8-4-5-9-18(16)23-17/h4-5,8-11,15,19-20,28H,1-3,6-7,12-14H2,(H,24,26)/t19-,20-/m0/s1
InChIKeySKDNVHHXHPMJHN-PMACEKPBSA-N
XLogP3.33
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione (CID 10620836) is (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione is O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1CC1CCCCC1.
What is the InChIKey of (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is SKDNVHHXHPMJHN-PMACEKPBSA-N. The full InChI is InChI=1S/C22H27N3O2S/c26-21-20(12-15-6-2-1-3-7-15)25(22(27)19(14-28)24-21)13-17-11-10-16-8-4-5-9-18(16)23-17/h4-5,8-11,15,19-20,28H,1-3,6-7,12-14H2,(H,24,26)/t19-,20-/m0/s1.
What are the key properties of (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
(3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione has a molecular weight of 397.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(cyclohexylmethyl)-1-(quinolin-2-ylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10620836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).