(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one

C26H30N4O3 — CID 25311347

IUPAC(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(C)cc1)CC3
InChIInChI=1S/C26H30N4O3/c1-17-3-5-18(6-4-17)15-29-12-10-27-26(32)24(29)14-25(31)30-11-9-23-21(16-30)20-13-19(33-2)7-8-22(20)28-23/h3-8,13,24,28H,9-12,14-16H2,1-2H3,(H,27,32)/t24-/m0/s1
InChIKeyFYRYLIIVECLRKR-DEOSSOPVSA-N
MW446.55 g/mol
LogP2.76
Rot. Bonds5

About (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one

(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 25311347) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID25311347
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(C)cc1)CC3
InChIInChI=1S/C26H30N4O3/c1-17-3-5-18(6-4-17)15-29-12-10-27-26(32)24(29)14-25(31)30-11-9-23-21(16-30)20-13-19(33-2)7-8-22(20)28-23/h3-8,13,24,28H,9-12,14-16H2,1-2H3,(H,27,32)/t24-/m0/s1
InChIKeyFYRYLIIVECLRKR-DEOSSOPVSA-N
XLogP2.76
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 42527548
3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71831247
1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
CID 113090208
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
(3R)-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25457354
4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one
CID 119069940
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-2-one
CID 25292413
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one (CID 25311347) is (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one is COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(C)cc1)CC3.
What is the InChIKey of (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is FYRYLIIVECLRKR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17-3-5-18(6-4-17)15-29-12-10-27-26(32)24(29)14-25(31)30-11-9-23-21(16-30)20-13-19(33-2)7-8-22(20)28-23/h3-8,13,24,28H,9-12,14-16H2,1-2H3,(H,27,32)/t24-/m0/s1.
What are the key properties of (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one?
(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 446.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 25311347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).