methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate

C24H29N3O2 — CID 134489720

IUPACmethyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate
SMILESCOC(=O)c1c(C)cc(C)c(N[C@H]2CCN(c3ccccc3C#N)C[C@H]2C)c1C
InChIInChI=1S/C24H29N3O2/c1-15-12-16(2)23(18(4)22(15)24(28)29-5)26-20-10-11-27(14-17(20)3)21-9-7-6-8-19(21)13-25/h6-9,12,17,20,26H,10-11,14H2,1-5H3/t17-,20+/m1/s1
InChIKeyGFKYFKIMKMCAOK-XLIONFOSSA-N
MW391.52 g/mol
LogP4.60
Rot. Bonds4

About methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate

methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate (PubChem CID 134489720) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate
PubChem CID134489720
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Namemethyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate
SMILESCOC(=O)c1c(C)cc(C)c(N[C@H]2CCN(c3ccccc3C#N)C[C@H]2C)c1C
InChIInChI=1S/C24H29N3O2/c1-15-12-16(2)23(18(4)22(15)24(28)29-5)26-20-10-11-27(14-17(20)3)21-9-7-6-8-19(21)13-25/h6-9,12,17,20,26H,10-11,14H2,1-5H3/t17-,20+/m1/s1
InChIKeyGFKYFKIMKMCAOK-XLIONFOSSA-N
XLogP4.60
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate with MolForge

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Related Compounds

2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158700004
tert-butyl N-[[2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134507658
2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide
CID 148977879
2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile
CID 153065846
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride
CID 134500463
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134499871
5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134507619
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate?
The IUPAC name of methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate (CID 134489720) is methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate.
What is the SMILES notation for methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate?
The canonical SMILES for methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate is COC(=O)c1c(C)cc(C)c(N[C@H]2CCN(c3ccccc3C#N)C[C@H]2C)c1C.
What is the InChIKey of methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate?
The InChIKey is GFKYFKIMKMCAOK-XLIONFOSSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-15-12-16(2)23(18(4)22(15)24(28)29-5)26-20-10-11-27(14-17(20)3)21-9-7-6-8-19(21)13-25/h6-9,12,17,20,26H,10-11,14H2,1-5H3/t17-,20+/m1/s1.
What are the key properties of methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate?
methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate has a molecular weight of 391.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate is sourced from PubChem (CID 134489720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).