methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate

C30H37Cl2N5O4 — CID 134513162

IUPACmethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cn(CCCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H37Cl2N5O4/c1-30(2,3)41-18-26-24(29(39)35-25(16-27(38)40-4)20-13-21(31)15-22(32)14-20)17-37(36-26)12-6-8-23-10-9-19-7-5-11-33-28(19)34-23/h9-10,13-15,17,25H,5-8,11-12,16,18H2,1-4H3,(H,33,34)(H,35,39)
InChIKeyCFEXESAZPIHBKX-UHFFFAOYSA-N
MW602.56 g/mol
LogP5.93
Rot. Bonds11

About methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate

methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate (PubChem CID 134513162) has the molecular formula C30H37Cl2N5O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate
PubChem CID134513162
Molecular FormulaC30H37Cl2N5O4
Molecular Weight602.56 g/mol
Exact Mass601.22
IUPAC Namemethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cn(CCCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H37Cl2N5O4/c1-30(2,3)41-18-26-24(29(39)35-25(16-27(38)40-4)20-13-21(31)15-22(32)14-20)17-37(36-26)12-6-8-23-10-9-19-7-5-11-33-28(19)34-23/h9-10,13-15,17,25H,5-8,11-12,16,18H2,1-4H3,(H,33,34)(H,35,39)
InChIKeyCFEXESAZPIHBKX-UHFFFAOYSA-N
XLogP5.93
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate (CID 134513162) is methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)c1cn(CCCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is CFEXESAZPIHBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N5O4/c1-30(2,3)41-18-26-24(29(39)35-25(16-27(38)40-4)20-13-21(31)15-22(32)14-20)17-37(36-26)12-6-8-23-10-9-19-7-5-11-33-28(19)34-23/h9-10,13-15,17,25H,5-8,11-12,16,18H2,1-4H3,(H,33,34)(H,35,39).
What are the key properties of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate?
methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 602.56 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 134513162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).