ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C28H37N3O4 — CID 54733863

IUPACethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCN(C)CC2)C1c1ccccc1
InChIInChI=1S/C28H37N3O4/c1-4-35-28(34)25-24(32)19-23(21-11-7-5-8-12-21)31(26(25)22-13-9-6-10-14-22)27(33)20(2)30-17-15-29(3)16-18-30/h5-14,20,23,26-27,32-33H,4,15-19H2,1-3H3
InChIKeyQKVXBFDTWQMMBU-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.50
Rot. Bonds7

About ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733863) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733863
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCN(C)CC2)C1c1ccccc1
InChIInChI=1S/C28H37N3O4/c1-4-35-28(34)25-24(32)19-23(21-11-7-5-8-12-21)31(26(25)22-13-9-6-10-14-22)27(33)20(2)30-17-15-29(3)16-18-30/h5-14,20,23,26-27,32-33H,4,15-19H2,1-3H3
InChIKeyQKVXBFDTWQMMBU-UHFFFAOYSA-N
XLogP3.50
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733863) is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCN(C)CC2)C1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is QKVXBFDTWQMMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-4-35-28(34)25-24(32)19-23(21-11-7-5-8-12-21)31(26(25)22-13-9-6-10-14-22)27(33)20(2)30-17-15-29(3)16-18-30/h5-14,20,23,26-27,32-33H,4,15-19H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).