methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate

C27H25Cl2N3O4 — CID 175228703

IUPACmethyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nc(Cl)c(C2=CCN(c3ccc(Cl)cc3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C27H25Cl2N3O4/c1-35-24(33)16-30-27(34)25-23(36-17-18-5-3-2-4-6-18)15-22(26(29)31-25)19-11-13-32(14-12-19)21-9-7-20(28)8-10-21/h2-11,15H,12-14,16-17H2,1H3,(H,30,34)
InChIKeyJXCYXTWBDFRUSY-UHFFFAOYSA-N
MW526.42 g/mol
LogP5.16
Rot. Bonds8

About methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate

methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate (PubChem CID 175228703) has the molecular formula C27H25Cl2N3O4 and a molecular weight of 526.42 g/mol. Its IUPAC name is methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate
PubChem CID175228703
Molecular FormulaC27H25Cl2N3O4
Molecular Weight526.42 g/mol
Exact Mass525.12
IUPAC Namemethyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nc(Cl)c(C2=CCN(c3ccc(Cl)cc3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C27H25Cl2N3O4/c1-35-24(33)16-30-27(34)25-23(36-17-18-5-3-2-4-6-18)15-22(26(29)31-25)19-11-13-32(14-12-19)21-9-7-20(28)8-10-21/h2-11,15H,12-14,16-17H2,1H3,(H,30,34)
InChIKeyJXCYXTWBDFRUSY-UHFFFAOYSA-N
XLogP5.16
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid
CID 175228889
(2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate
CID 175523318
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
2-[(6-methoxy-3-phenylmethoxyquinoline-2-carbonyl)amino]acetic acid
CID 19692181
ethyl 2-[(2-methyl-5-phenylmethoxypyrimidine-4-carbonyl)amino]acetate
CID 163659293
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68843556
benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
CID 19692176
benzyl 2-[(2,5-dichlorobenzoyl)amino]acetate
CID 26878280
methyl 2-[(6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]acetate
CID 29132718
(5-chloro-2-phenylmethoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 8800006
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate (CID 175228703) is methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1nc(Cl)c(C2=CCN(c3ccc(Cl)cc3)CC2)cc1OCc1ccccc1.
What is the InChIKey of methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate?
The InChIKey is JXCYXTWBDFRUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O4/c1-35-24(33)16-30-27(34)25-23(36-17-18-5-3-2-4-6-18)15-22(26(29)31-25)19-11-13-32(14-12-19)21-9-7-20(28)8-10-21/h2-11,15H,12-14,16-17H2,1H3,(H,30,34).
What are the key properties of methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate?
methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate has a molecular weight of 526.42 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 175228703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).