(6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one

C28H26N2O4 — CID 122600794

IUPAC(6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)oc12
InChIInChI=1S/C28H26N2O4/c1-33-24-14-8-13-22-16-25(34-27(22)24)28(32)29-18-23(15-20-9-4-2-5-10-20)30(26(31)19-29)17-21-11-6-3-7-12-21/h2-14,16,23H,15,17-19H2,1H3/t23-/m0/s1
InChIKeyNAPZNYVQWVYFHS-QHCPKHFHSA-N
MW454.53 g/mol
LogP4.54
Rot. Bonds6

About (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one

(6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one (PubChem CID 122600794) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one
PubChem CID122600794
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)oc12
InChIInChI=1S/C28H26N2O4/c1-33-24-14-8-13-22-16-25(34-27(22)24)28(32)29-18-23(15-20-9-4-2-5-10-20)30(26(31)19-29)17-21-11-6-3-7-12-21/h2-14,16,23H,15,17-19H2,1H3/t23-/m0/s1
InChIKeyNAPZNYVQWVYFHS-QHCPKHFHSA-N
XLogP4.54
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one (CID 122600794) is (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one is COc1cccc2cc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)oc12.
What is the InChIKey of (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one?
The InChIKey is NAPZNYVQWVYFHS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-33-24-14-8-13-22-16-25(34-27(22)24)28(32)29-18-23(15-20-9-4-2-5-10-20)30(26(31)19-29)17-21-11-6-3-7-12-21/h2-14,16,23H,15,17-19H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one?
(6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one has a molecular weight of 454.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).