(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

C21H28N4O5 — CID 95086014

IUPAC(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCCn1c(N2CCC[C@H](C(=O)Nc3cc(OC)cc(OC)c3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H28N4O5/c1-5-25-18(12-19(26)23(2)21(25)28)24-8-6-7-14(13-24)20(27)22-15-9-16(29-3)11-17(10-15)30-4/h9-12,14H,5-8,13H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyLMERAXJSGWCOSQ-AWEZNQCLSA-N
MW416.48 g/mol
LogP1.44
Rot. Bonds6

About (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 95086014) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID95086014
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCCn1c(N2CCC[C@H](C(=O)Nc3cc(OC)cc(OC)c3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H28N4O5/c1-5-25-18(12-19(26)23(2)21(25)28)24-8-6-7-14(13-24)20(27)22-15-9-16(29-3)11-17(10-15)30-4/h9-12,14H,5-8,13H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyLMERAXJSGWCOSQ-AWEZNQCLSA-N
XLogP1.44
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 93070805
N-(3,4-dimethylphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 53107376
1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 53107368
(3S)-N-butyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 93070814
(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-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 53107366
(3S)-N-benzyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086004
1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-phenylpiperidine-3-carboxamide
CID 53107443
1-ethyl-3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione
CID 93070816
(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
1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46381377
N-(3,5-dimethoxyphenyl)cyclobutanecarboxamide
CID 7772829

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (CID 95086014) is (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is CCn1c(N2CCC[C@H](C(=O)Nc3cc(OC)cc(OC)c3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is LMERAXJSGWCOSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-25-18(12-19(26)23(2)21(25)28)24-8-6-7-14(13-24)20(27)22-15-9-16(29-3)11-17(10-15)30-4/h9-12,14H,5-8,13H2,1-4H3,(H,22,27)/t14-/m0/s1.
What are the key properties of (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95086014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).