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

C29H35Cl2N5O4 — CID 139422180

IUPACmethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H35Cl2N5O4/c1-29(2,3)40-17-25-23(16-36(35-25)11-9-22-8-7-18-6-5-10-32-27(18)33-22)28(38)34-24(15-26(37)39-4)19-12-20(30)14-21(31)13-19/h7-8,12-14,16,24H,5-6,9-11,15,17H2,1-4H3,(H,32,33)(H,34,38)
InChIKeyRJTZFWZWUQHSIR-UHFFFAOYSA-N
MW588.54 g/mol
LogP5.53
Rot. Bonds10

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

methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate (PubChem CID 139422180) has the molecular formula C29H35Cl2N5O4 and a molecular weight of 588.54 g/mol. Its IUPAC name is methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
PubChem CID139422180
Molecular FormulaC29H35Cl2N5O4
Molecular Weight588.54 g/mol
Exact Mass587.21
IUPAC Namemethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H35Cl2N5O4/c1-29(2,3)40-17-25-23(16-36(35-25)11-9-22-8-7-18-6-5-10-32-27(18)33-22)28(38)34-24(15-26(37)39-4)19-12-20(30)14-21(31)13-19/h7-8,12-14,16,24H,5-6,9-11,15,17H2,1-4H3,(H,32,33)(H,34,38)
InChIKeyRJTZFWZWUQHSIR-UHFFFAOYSA-N
XLogP5.53
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate (CID 139422180) is methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)c1cn(CCc2ccc3c(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-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is RJTZFWZWUQHSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O4/c1-29(2,3)40-17-25-23(16-36(35-25)11-9-22-8-7-18-6-5-10-32-27(18)33-22)28(38)34-24(15-26(37)39-4)19-12-20(30)14-21(31)13-19/h7-8,12-14,16,24H,5-6,9-11,15,17H2,1-4H3,(H,32,33)(H,34,38).
What are the key properties of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 588.54 g/mol, XLogP of 5.53, 10 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-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 139422180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).