(3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one

C26H36N2O — CID 70326350

IUPAC(3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one
SMILESC=C1[C@@H](C2CC3=C(CCC=C3)C2)NC(=O)[C@@H](C(CC)CC)N1CC1=CC=CCC1
InChIInChI=1S/C26H36N2O/c1-4-20(5-2)25-26(29)27-24(23-15-21-13-9-10-14-22(21)16-23)18(3)28(25)17-19-11-7-6-8-12-19/h6-7,9,11,13,20,23-25H,3-5,8,10,12,14-17H2,1-2H3,(H,27,29)/t23?,24-,25+/m0/s1
InChIKeyYSZGRIANYGNCQI-NCPLZGKYSA-N
MW392.59 g/mol
LogP5.44
Rot. Bonds6

About (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one

(3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one (PubChem CID 70326350) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one.

Molecular Properties

Compound Name(3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one
PubChem CID70326350
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one
SMILESC=C1[C@@H](C2CC3=C(CCC=C3)C2)NC(=O)[C@@H](C(CC)CC)N1CC1=CC=CCC1
InChIInChI=1S/C26H36N2O/c1-4-20(5-2)25-26(29)27-24(23-15-21-13-9-10-14-22(21)16-23)18(3)28(25)17-19-11-7-6-8-12-19/h6-7,9,11,13,20,23-25H,3-5,8,10,12,14-17H2,1-2H3,(H,27,29)/t23?,24-,25+/m0/s1
InChIKeyYSZGRIANYGNCQI-NCPLZGKYSA-N
XLogP5.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one?
The IUPAC name of (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one (CID 70326350) is (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one.
What is the SMILES notation for (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one?
The canonical SMILES for (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one is C=C1[C@@H](C2CC3=C(CCC=C3)C2)NC(=O)[C@@H](C(CC)CC)N1CC1=CC=CCC1.
What is the InChIKey of (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one?
The InChIKey is YSZGRIANYGNCQI-NCPLZGKYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-4-20(5-2)25-26(29)27-24(23-15-21-13-9-10-14-22(21)16-23)18(3)28(25)17-19-11-7-6-8-12-19/h6-7,9,11,13,20,23-25H,3-5,8,10,12,14-17H2,1-2H3,(H,27,29)/t23?,24-,25+/m0/s1.
What are the key properties of (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one?
(3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one has a molecular weight of 392.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-4-(cyclohexa-1,3-dien-1-ylmethyl)-5-methylidene-3-pentan-3-yl-6-(2,3,4,5-tetrahydro-1H-inden-2-yl)piperazin-2-one is sourced from PubChem (CID 70326350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).