(6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one

C30H31N3O5 — CID 122600606

IUPAC(6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2COCc2ccccc2)c1
InChIInChI=1S/C30H31N3O5/c1-36-25-10-6-9-22(13-25)16-33-24(20-38-19-21-7-4-3-5-8-21)17-32(18-29(33)34)30(35)28-15-23-14-26(37-2)11-12-27(23)31-28/h3-15,24,31H,16-20H2,1-2H3/t24-/m1/s1
InChIKeyVXRXCAYUGXEBRJ-XMMPIXPASA-N
MW513.59 g/mol
LogP4.26
Rot. Bonds9

About (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one

(6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one (PubChem CID 122600606) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one
PubChem CID122600606
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name(6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2COCc2ccccc2)c1
InChIInChI=1S/C30H31N3O5/c1-36-25-10-6-9-22(13-25)16-33-24(20-38-19-21-7-4-3-5-8-21)17-32(18-29(33)34)30(35)28-15-23-14-26(37-2)11-12-27(23)31-28/h3-15,24,31H,16-20H2,1-2H3/t24-/m1/s1
InChIKeyVXRXCAYUGXEBRJ-XMMPIXPASA-N
XLogP4.26
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one?
The IUPAC name of (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one (CID 122600606) is (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one.
What is the SMILES notation for (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one?
The canonical SMILES for (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2COCc2ccccc2)c1.
What is the InChIKey of (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one?
The InChIKey is VXRXCAYUGXEBRJ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31N3O5/c1-36-25-10-6-9-22(13-25)16-33-24(20-38-19-21-7-4-3-5-8-21)17-32(18-29(33)34)30(35)28-15-23-14-26(37-2)11-12-27(23)31-28/h3-15,24,31H,16-20H2,1-2H3/t24-/m1/s1.
What are the key properties of (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one?
(6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one has a molecular weight of 513.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(phenylmethoxymethyl)piperazin-2-one is sourced from PubChem (CID 122600606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).