(3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

C28H41N5O3 — CID 93061242

IUPAC(3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCCn1c(N2CCC[C@H](C(=O)NCC3CCN(Cc4cc(C)ccc4C)CC3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H41N5O3/c1-5-33-25(16-26(34)30(4)28(33)36)32-12-6-7-23(19-32)27(35)29-17-22-10-13-31(14-11-22)18-24-15-20(2)8-9-21(24)3/h8-9,15-16,22-23H,5-7,10-14,17-19H2,1-4H3,(H,29,35)/t23-/m0/s1
InChIKeyIMTSGOOGZIHHNY-QHCPKHFHSA-N
MW495.67 g/mol
LogP2.43
Rot. Bonds7

About (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

(3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 93061242) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID93061242
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC Name(3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCCn1c(N2CCC[C@H](C(=O)NCC3CCN(Cc4cc(C)ccc4C)CC3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H41N5O3/c1-5-33-25(16-26(34)30(4)28(33)36)32-12-6-7-23(19-32)27(35)29-17-22-10-13-31(14-11-22)18-24-15-20(2)8-9-21(24)3/h8-9,15-16,22-23H,5-7,10-14,17-19H2,1-4H3,(H,29,35)/t23-/m0/s1
InChIKeyIMTSGOOGZIHHNY-QHCPKHFHSA-N
XLogP2.43
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-butyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 93070814
N-(3,4-dimethylphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 53107376
(3S)-N-benzyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086004
1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 53107366
(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95085974
1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 53107368
(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086014
(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 93070805
(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]piperidine-3-carboxamide
CID 93061288
1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 53010395
1-ethyl-3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione
CID 93070816
1-(2,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609275

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (CID 93061242) is (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is CCn1c(N2CCC[C@H](C(=O)NCC3CCN(Cc4cc(C)ccc4C)CC3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is IMTSGOOGZIHHNY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-5-33-25(16-26(34)30(4)28(33)36)32-12-6-7-23(19-32)27(35)29-17-22-10-13-31(14-11-22)18-24-15-20(2)8-9-21(24)3/h8-9,15-16,22-23H,5-7,10-14,17-19H2,1-4H3,(H,29,35)/t23-/m0/s1.
What are the key properties of (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
(3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 495.67 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 93061242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).