methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate

C27H35ClN4O4 — CID 144821822

IUPACmethyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CC(CN(C)C(=O)c2ccc(CCNCC(O)C3=CC=C(Cl)N(C)C3)cc2)=CN(C)C1
InChIInChI=1S/C27H35ClN4O4/c1-30-15-20(13-23(17-30)27(35)36-4)16-32(3)26(34)21-7-5-19(6-8-21)11-12-29-14-24(33)22-9-10-25(28)31(2)18-22/h5-10,13,15,24,29,33H,11-12,14,16-18H2,1-4H3
InChIKeyNLYXAAMWVDUVEH-UHFFFAOYSA-N
MW515.05 g/mol
LogP2.13
Rot. Bonds10

About methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate

methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate (PubChem CID 144821822) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate
PubChem CID144821822
Molecular FormulaC27H35ClN4O4
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC Namemethyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CC(CN(C)C(=O)c2ccc(CCNCC(O)C3=CC=C(Cl)N(C)C3)cc2)=CN(C)C1
InChIInChI=1S/C27H35ClN4O4/c1-30-15-20(13-23(17-30)27(35)36-4)16-32(3)26(34)21-7-5-19(6-8-21)11-12-29-14-24(33)22-9-10-25(28)31(2)18-22/h5-10,13,15,24,29,33H,11-12,14,16-18H2,1-4H3
InChIKeyNLYXAAMWVDUVEH-UHFFFAOYSA-N
XLogP2.13
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate (CID 144821822) is methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate is COC(=O)C1=CC(CN(C)C(=O)c2ccc(CCNCC(O)C3=CC=C(Cl)N(C)C3)cc2)=CN(C)C1.
What is the InChIKey of methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate?
The InChIKey is NLYXAAMWVDUVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-30-15-20(13-23(17-30)27(35)36-4)16-32(3)26(34)21-7-5-19(6-8-21)11-12-29-14-24(33)22-9-10-25(28)31(2)18-22/h5-10,13,15,24,29,33H,11-12,14,16-18H2,1-4H3.
What are the key properties of methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate?
methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate has a molecular weight of 515.05 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-[2-[[2-(6-chloro-1-methyl-2H-pyridin-3-yl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]methyl]-1-methyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 144821822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).