3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C30H36N4O3 — CID 24872066

IUPAC3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C30H36N4O3/c1-20-16-21(2)28(22(3)17-20)29(35)33-26(30(36)37)18-23-7-9-25(10-8-23)34-14-11-24(12-15-34)19-32-27-6-4-5-13-31-27/h4-10,13,16-17,24,26H,11-12,14-15,18-19H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyQWDUETPFSXAGIR-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.76
Rot. Bonds9

About 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 24872066) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID24872066
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C30H36N4O3/c1-20-16-21(2)28(22(3)17-20)29(35)33-26(30(36)37)18-23-7-9-25(10-8-23)34-14-11-24(12-15-34)19-32-27-6-4-5-13-31-27/h4-10,13,16-17,24,26H,11-12,14-15,18-19H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyQWDUETPFSXAGIR-UHFFFAOYSA-N
XLogP4.76
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 24872066) is 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is QWDUETPFSXAGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-20-16-21(2)28(22(3)17-20)29(35)33-26(30(36)37)18-23-7-9-25(10-8-23)34-14-11-24(12-15-34)19-32-27-6-4-5-13-31-27/h4-10,13,16-17,24,26H,11-12,14-15,18-19H2,1-3H3,(H,31,32)(H,33,35)(H,36,37).
What are the key properties of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 500.64 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 24872066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).