N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide

C29H31N5O3 — CID 90261329

IUPACN-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide
SMILESCc1cc(C(/C=C(\C=O)NC(=O)c2ccc(N3CCCCC3)cc2)=C/N)cc(=O)n1Cc1ccccn1
InChIInChI=1S/C29H31N5O3/c1-21-15-23(17-28(36)34(21)19-25-7-3-4-12-31-25)24(18-30)16-26(20-35)32-29(37)22-8-10-27(11-9-22)33-13-5-2-6-14-33/h3-4,7-12,15-18,20H,2,5-6,13-14,19,30H2,1H3,(H,32,37)/b24-18+,26-16+
InChIKeyCPSCDODTEMDURC-NXBBQTBISA-N
MW497.60 g/mol
LogP3.40
Rot. Bonds8

About N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide

N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide (PubChem CID 90261329) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide
PubChem CID90261329
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide
SMILESCc1cc(C(/C=C(\C=O)NC(=O)c2ccc(N3CCCCC3)cc2)=C/N)cc(=O)n1Cc1ccccn1
InChIInChI=1S/C29H31N5O3/c1-21-15-23(17-28(36)34(21)19-25-7-3-4-12-31-25)24(18-30)16-26(20-35)32-29(37)22-8-10-27(11-9-22)33-13-5-2-6-14-33/h3-4,7-12,15-18,20H,2,5-6,13-14,19,30H2,1H3,(H,32,37)/b24-18+,26-16+
InChIKeyCPSCDODTEMDURC-NXBBQTBISA-N
XLogP3.40
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide (CID 90261329) is N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide is Cc1cc(C(/C=C(\C=O)NC(=O)c2ccc(N3CCCCC3)cc2)=C/N)cc(=O)n1Cc1ccccn1.
What is the InChIKey of N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide?
The InChIKey is CPSCDODTEMDURC-NXBBQTBISA-N. The full InChI is InChI=1S/C29H31N5O3/c1-21-15-23(17-28(36)34(21)19-25-7-3-4-12-31-25)24(18-30)16-26(20-35)32-29(37)22-8-10-27(11-9-22)33-13-5-2-6-14-33/h3-4,7-12,15-18,20H,2,5-6,13-14,19,30H2,1H3,(H,32,37)/b24-18+,26-16+.
What are the key properties of N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide?
N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide has a molecular weight of 497.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 90261329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).