(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one

C28H28N4O3 — CID 122600989

IUPAC(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)cnc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C28H28N4O3/c1-19-11-22-14-25(30-27(22)29-15-19)28(34)31-17-23(12-20-7-4-3-5-8-20)32(26(33)18-31)16-21-9-6-10-24(13-21)35-2/h3-11,13-15,23H,12,16-18H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyZHTMNNLLWXEPFT-QHCPKHFHSA-N
MW468.56 g/mol
LogP3.98
Rot. Bonds6

About (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one (PubChem CID 122600989) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one
PubChem CID122600989
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)cnc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C28H28N4O3/c1-19-11-22-14-25(30-27(22)29-15-19)28(34)31-17-23(12-20-7-4-3-5-8-20)32(26(33)18-31)16-21-9-6-10-24(13-21)35-2/h3-11,13-15,23H,12,16-18H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyZHTMNNLLWXEPFT-QHCPKHFHSA-N
XLogP3.98
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one (CID 122600989) is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)cnc4[nH]3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one?
The InChIKey is ZHTMNNLLWXEPFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19-11-22-14-25(30-27(22)29-15-19)28(34)31-17-23(12-20-7-4-3-5-8-20)32(26(33)18-31)16-21-9-6-10-24(13-21)35-2/h3-11,13-15,23H,12,16-18H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one has a molecular weight of 468.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).