5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one

C23H29ClN4O2 — CID 89165772

IUPAC5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one
SMILESC=C/C(O)=C\c1c(N)ccc(=O)n1CCN1CCC(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-2-20(29)15-22-21(25)7-8-23(30)28(22)14-13-27-11-9-19(10-12-27)26-16-17-3-5-18(24)6-4-17/h2-8,15,19,26,29H,1,9-14,16,25H2/b20-15+
InChIKeyYIJCCNGGZSCVCN-HMMYKYKNSA-N
MW428.96 g/mol
LogP3.42
Rot. Bonds8

About 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one

5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one (PubChem CID 89165772) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one
PubChem CID89165772
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one
SMILESC=C/C(O)=C\c1c(N)ccc(=O)n1CCN1CCC(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-2-20(29)15-22-21(25)7-8-23(30)28(22)14-13-27-11-9-19(10-12-27)26-16-17-3-5-18(24)6-4-17/h2-8,15,19,26,29H,1,9-14,16,25H2/b20-15+
InChIKeyYIJCCNGGZSCVCN-HMMYKYKNSA-N
XLogP3.42
TPSA83.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one (CID 89165772) is 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one is C=C/C(O)=C\c1c(N)ccc(=O)n1CCN1CCC(NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one?
The InChIKey is YIJCCNGGZSCVCN-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-2-20(29)15-22-21(25)7-8-23(30)28(22)14-13-27-11-9-19(10-12-27)26-16-17-3-5-18(24)6-4-17/h2-8,15,19,26,29H,1,9-14,16,25H2/b20-15+.
What are the key properties of 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one?
5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one has a molecular weight of 428.96 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-6-[(1E)-2-hydroxybuta-1,3-dienyl]pyridin-2-one is sourced from PubChem (CID 89165772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).