methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate

C30H39N5O4 — CID 126655741

About methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate

methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 126655741) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 126655741
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3O)CC2)c1
• InChI: InChI=1S/C30H39N5O4/c1-19-20(2)33-21(3)28(29(37)39-4)27(19)22-8-7-9-24(18-22)34-30(38)32-15-14-31-23-12-16-35(17-13-23)25-10-5-6-11-26(25)36/h5-11,18,23,27,31,33,36H,12-17H2,1-4H3,(H2,32,34,38)
• InChIKey: ZXPIDGRUCRNXOK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate (CID 126655741) is methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3O)CC2)c1.

What is the InChIKey of methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ZXPIDGRUCRNXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-19-20(2)33-21(3)28(29(37)39-4)27(19)22-8-7-9-24(18-22)34-30(38)32-15-14-31-23-12-16-35(17-13-23)25-10-5-6-11-26(25)36/h5-11,18,23,27,31,33,36H,12-17H2,1-4H3,(H2,32,34,38).

What are the key properties of methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate?

methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 4.20, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 126655741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).