1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide

C28H29N5O4 — CID 87924248

IUPAC1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide
SMILESCN(CC=O)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(N)=O)ccn2)c1
InChIInChI=1S/C28H29N5O4/c1-32(14-15-34)28(37)21-7-5-6-20(16-21)27(36)31-24-9-8-22(33-12-3-2-4-13-33)18-23(24)25-17-19(26(29)35)10-11-30-25/h5-11,15-18H,2-4,12-14H2,1H3,(H2,29,35)(H,31,36)
InChIKeyNYJKJFRUPVDCBJ-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.36
Rot. Bonds8

About 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide

1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide (PubChem CID 87924248) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide
PubChem CID87924248
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide
SMILESCN(CC=O)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(N)=O)ccn2)c1
InChIInChI=1S/C28H29N5O4/c1-32(14-15-34)28(37)21-7-5-6-20(16-21)27(36)31-24-9-8-22(33-12-3-2-4-13-33)18-23(24)25-17-19(26(29)35)10-11-30-25/h5-11,15-18H,2-4,12-14H2,1H3,(H2,29,35)(H,31,36)
InChIKeyNYJKJFRUPVDCBJ-UHFFFAOYSA-N
XLogP3.36
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 154462794
1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 66588156
3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966143
3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 123908002
tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 77149241
3-N-methyl-3-N-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966073
2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588097
2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 123879925
2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123658311
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
CID 67516763
1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 66588121
2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 123997933

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide (CID 87924248) is 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide is CN(CC=O)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(N)=O)ccn2)c1.
What is the InChIKey of 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide?
The InChIKey is NYJKJFRUPVDCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-32(14-15-34)28(37)21-7-5-6-20(16-21)27(36)31-24-9-8-22(33-12-3-2-4-13-33)18-23(24)25-17-19(26(29)35)10-11-30-25/h5-11,15-18H,2-4,12-14H2,1H3,(H2,29,35)(H,31,36).
What are the key properties of 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide?
1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide has a molecular weight of 499.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 87924248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).