(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one

C30H29N3O4 — CID 122600842

IUPAC(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc4cc(OC)ccc4n3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H29N3O4/c1-36-25-10-6-9-22(16-25)18-33-24(15-21-7-4-3-5-8-21)19-32(20-29(33)34)30(35)28-13-11-23-17-26(37-2)12-14-27(23)31-28/h3-14,16-17,24H,15,18-20H2,1-2H3/t24-/m0/s1
InChIKeyQBVRMNDLIIJGPE-DEOSSOPVSA-N
MW495.58 g/mol
LogP4.35
Rot. Bonds7

About (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one (PubChem CID 122600842) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one
PubChem CID122600842
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc4cc(OC)ccc4n3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H29N3O4/c1-36-25-10-6-9-22(16-25)18-33-24(15-21-7-4-3-5-8-21)19-32(20-29(33)34)30(35)28-13-11-23-17-26(37-2)12-14-27(23)31-28/h3-14,16-17,24H,15,18-20H2,1-2H3/t24-/m0/s1
InChIKeyQBVRMNDLIIJGPE-DEOSSOPVSA-N
XLogP4.35
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one (CID 122600842) is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3ccc4cc(OC)ccc4n3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
The InChIKey is QBVRMNDLIIJGPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-36-25-10-6-9-22(16-25)18-33-24(15-21-7-4-3-5-8-21)19-32(20-29(33)34)30(35)28-13-11-23-17-26(37-2)12-14-27(23)31-28/h3-14,16-17,24H,15,18-20H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one has a molecular weight of 495.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).