ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

C28H36N6O5 — CID 5156642

IUPACethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)CNC(=O)Nc3ccccc3)CC2)CC1
InChIInChI=1S/C28H36N6O5/c1-3-39-28(38)34-17-15-33(16-18-34)26(36)23-10-9-20(2)30-25(23)21-11-13-32(14-12-21)24(35)19-29-27(37)31-22-7-5-4-6-8-22/h4-10,21H,3,11-19H2,1-2H3,(H2,29,31,37)
InChIKeyRSCDJVRTVHPDGE-UHFFFAOYSA-N
MW536.63 g/mol
LogP2.83
Rot. Bonds6

About ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 5156642) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID5156642
Molecular FormulaC28H36N6O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC Nameethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)CNC(=O)Nc3ccccc3)CC2)CC1
InChIInChI=1S/C28H36N6O5/c1-3-39-28(38)34-17-15-33(16-18-34)26(36)23-10-9-20(2)30-25(23)21-11-13-32(14-12-21)24(35)19-29-27(37)31-22-7-5-4-6-8-22/h4-10,21H,3,11-19H2,1-2H3,(H2,29,31,37)
InChIKeyRSCDJVRTVHPDGE-UHFFFAOYSA-N
XLogP2.83
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]-N-(2-propoxyethyl)pyridine-3-carboxamide
CID 3762431
N-[(2-ethoxyphenyl)methyl]-6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3760709
ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate
CID 3823001
ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 3872183
ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 3719665
4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
CID 42867446
2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-6-methyl-N-phenylpyridine-3-carboxamide
CID 46044675
2-(1-benzoylpiperidin-4-yl)-6-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 46044678
N-[2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 3863110
4-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-N',N'-dimethyl-4-oxobutanehydrazide
CID 3821130
N,6-dimethyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868064
2-[1-(2-methoxybenzoyl)piperidin-4-yl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 42851966

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 5156642) is ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)CNC(=O)Nc3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is RSCDJVRTVHPDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-3-39-28(38)34-17-15-33(16-18-34)26(36)23-10-9-20(2)30-25(23)21-11-13-32(14-12-21)24(35)19-29-27(37)31-22-7-5-4-6-8-22/h4-10,21H,3,11-19H2,1-2H3,(H2,29,31,37).
What are the key properties of ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 5156642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).