(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one

C33H34N4O5 — CID 122600571

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N5CCOCC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H34N4O5/c1-41-28-10-11-29-26(18-28)19-30(34-29)33(40)36-21-27(17-23-6-3-2-4-7-23)37(31(38)22-36)20-24-8-5-9-25(16-24)32(39)35-12-14-42-15-13-35/h2-11,16,18-19,27,34H,12-15,17,20-22H2,1H3/t27-/m0/s1
InChIKeyAFMOUCRZEHRGKS-MHZLTWQESA-N
MW566.66 g/mol
LogP3.74
Rot. Bonds7

About (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600571) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one
PubChem CID122600571
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N5CCOCC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H34N4O5/c1-41-28-10-11-29-26(18-28)19-30(34-29)33(40)36-21-27(17-23-6-3-2-4-7-23)37(31(38)22-36)20-24-8-5-9-25(16-24)32(39)35-12-14-42-15-13-35/h2-11,16,18-19,27,34H,12-15,17,20-22H2,1H3/t27-/m0/s1
InChIKeyAFMOUCRZEHRGKS-MHZLTWQESA-N
XLogP3.74
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one (CID 122600571) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N5CCOCC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one?
The InChIKey is AFMOUCRZEHRGKS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34N4O5/c1-41-28-10-11-29-26(18-28)19-30(34-29)33(40)36-21-27(17-23-6-3-2-4-7-23)37(31(38)22-36)20-24-8-5-9-25(16-24)32(39)35-12-14-42-15-13-35/h2-11,16,18-19,27,34H,12-15,17,20-22H2,1H3/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one has a molecular weight of 566.66 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).