(3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one

C38H46N4O7 — CID 10211896

IUPAC(3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)[C@@H](CC(C)C)C3=O)ccn2)cc(OC)c1OC
InChIInChI=1S/C38H46N4O7/c1-24(2)15-31-38(43)42(23-26-10-12-40-30(17-26)28-20-34(46-5)37(49-8)35(21-28)47-6)14-13-41(31)22-25-9-11-39-29(16-25)27-18-32(44-3)36(48-7)33(19-27)45-4/h9-12,16-21,24,31H,13-15,22-23H2,1-8H3/t31-/m0/s1
InChIKeySZYLCPQPFBZHCP-HKBQPEDESA-N
MW670.81 g/mol
LogP6.12
Rot. Bonds14

About (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one

(3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one (PubChem CID 10211896) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one
PubChem CID10211896
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Name(3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)[C@@H](CC(C)C)C3=O)ccn2)cc(OC)c1OC
InChIInChI=1S/C38H46N4O7/c1-24(2)15-31-38(43)42(23-26-10-12-40-30(17-26)28-20-34(46-5)37(49-8)35(21-28)47-6)14-13-41(31)22-25-9-11-39-29(16-25)27-18-32(44-3)36(48-7)33(19-27)45-4/h9-12,16-21,24,31H,13-15,22-23H2,1-8H3/t31-/m0/s1
InChIKeySZYLCPQPFBZHCP-HKBQPEDESA-N
XLogP6.12
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one with MolForge

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Related Compounds

ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
CID 142818332
4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
4-(piperidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine;tetrahydrochloride
CID 141070239
(3S)-N-methyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
CID 12043144
ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
CID 142882142
1-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546806
(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
CID 68918610
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546847
1-[(E)-5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546820
1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 69180728
3-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]propan-1-ol
CID 18674989

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one?
The IUPAC name of (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one (CID 10211896) is (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one is COc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)[C@@H](CC(C)C)C3=O)ccn2)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one?
The InChIKey is SZYLCPQPFBZHCP-HKBQPEDESA-N. The full InChI is InChI=1S/C38H46N4O7/c1-24(2)15-31-38(43)42(23-26-10-12-40-30(17-26)28-20-34(46-5)37(49-8)35(21-28)47-6)14-13-41(31)22-25-9-11-39-29(16-25)27-18-32(44-3)36(48-7)33(19-27)45-4/h9-12,16-21,24,31H,13-15,22-23H2,1-8H3/t31-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one?
(3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one has a molecular weight of 670.81 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-1,4-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-2-one is sourced from PubChem (CID 10211896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).