2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde

C27H32N2O5S — CID 86623577

IUPAC2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C27H32N2O5S/c1-4-17(5-2)25-26(31)28-24(21-12-18-8-6-7-9-19(18)13-21)27(32)29(25)15-20-10-11-23(35(3,33)34)14-22(20)16-30/h6-11,14,16-17,21,24-25H,4-5,12-13,15H2,1-3H3,(H,28,31)/t24-,25-/m1/s1
InChIKeyAFTUDMULNVEFQS-JWQCQUIFSA-N
MW496.63 g/mol
LogP2.95
Rot. Bonds8

About 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde

2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde (PubChem CID 86623577) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde
PubChem CID86623577
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C27H32N2O5S/c1-4-17(5-2)25-26(31)28-24(21-12-18-8-6-7-9-19(18)13-21)27(32)29(25)15-20-10-11-23(35(3,33)34)14-22(20)16-30/h6-11,14,16-17,21,24-25H,4-5,12-13,15H2,1-3H3,(H,28,31)/t24-,25-/m1/s1
InChIKeyAFTUDMULNVEFQS-JWQCQUIFSA-N
XLogP2.95
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde?
The IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde (CID 86623577) is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde?
The canonical SMILES for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1C=O.
What is the InChIKey of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde?
The InChIKey is AFTUDMULNVEFQS-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-4-17(5-2)25-26(31)28-24(21-12-18-8-6-7-9-19(18)13-21)27(32)29(25)15-20-10-11-23(35(3,33)34)14-22(20)16-30/h6-11,14,16-17,21,24-25H,4-5,12-13,15H2,1-3H3,(H,28,31)/t24-,25-/m1/s1.
What are the key properties of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde?
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde has a molecular weight of 496.63 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde is sourced from PubChem (CID 86623577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).