(2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate

C27H26ClN3O4 — CID 175523318

IUPAC(2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate
SMILESNCC(=O)OC(=O)c1ncc(C2=CCN(Cc3ccc(Cl)cc3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C27H26ClN3O4/c28-23-8-6-19(7-9-23)17-31-12-10-21(11-13-31)22-14-24(34-18-20-4-2-1-3-5-20)26(30-16-22)27(33)35-25(32)15-29/h1-10,14,16H,11-13,15,17-18,29H2
InChIKeyCFCDUQDSTSCZCX-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.25
Rot. Bonds8

About (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate

(2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 175523318) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate
PubChem CID175523318
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name(2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate
SMILESNCC(=O)OC(=O)c1ncc(C2=CCN(Cc3ccc(Cl)cc3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C27H26ClN3O4/c28-23-8-6-19(7-9-23)17-31-12-10-21(11-13-31)22-14-24(34-18-20-4-2-1-3-5-20)26(30-16-22)27(33)35-25(32)15-29/h1-10,14,16H,11-13,15,17-18,29H2
InChIKeyCFCDUQDSTSCZCX-UHFFFAOYSA-N
XLogP4.25
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetate
CID 175228703
2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid
CID 175228889
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 22499416
1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 10251306
3-[1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylmethoxypyridine
CID 175712884
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid
CID 22100966
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate
CID 140542060
4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
CID 50952675
3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one
CID 10151320

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate (CID 175523318) is (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate is NCC(=O)OC(=O)c1ncc(C2=CCN(Cc3ccc(Cl)cc3)CC2)cc1OCc1ccccc1.
What is the InChIKey of (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is CFCDUQDSTSCZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c28-23-8-6-19(7-9-23)17-31-12-10-21(11-13-31)22-14-24(34-18-20-4-2-1-3-5-20)26(30-16-22)27(33)35-25(32)15-29/h1-10,14,16H,11-13,15,17-18,29H2.
What are the key properties of (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate?
(2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 491.98 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 5-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 175523318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).