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

C29H35Cl2N5O4 — CID 139422206

IUPACmethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cn(Cc2cc3c(nc2C)NCCC3)nc1COC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H35Cl2N5O4/c1-17-20(9-18-7-6-8-32-27(18)33-17)14-36-15-23(25(35-36)16-40-29(2,3)4)28(38)34-24(13-26(37)39-5)19-10-21(30)12-22(31)11-19/h9-12,15,24H,6-8,13-14,16H2,1-5H3,(H,32,33)(H,34,38)
InChIKeyPJUSEKKPVJWDGI-UHFFFAOYSA-N
MW588.54 g/mol
LogP5.65
Rot. Bonds9

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

methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate (PubChem CID 139422206) 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-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate
PubChem CID139422206
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-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cn(Cc2cc3c(nc2C)NCCC3)nc1COC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H35Cl2N5O4/c1-17-20(9-18-7-6-8-32-27(18)33-17)14-36-15-23(25(35-36)16-40-29(2,3)4)28(38)34-24(13-26(37)39-5)19-10-21(30)12-22(31)11-19/h9-12,15,24H,6-8,13-14,16H2,1-5H3,(H,32,33)(H,34,38)
InChIKeyPJUSEKKPVJWDGI-UHFFFAOYSA-N
XLogP5.65
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]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-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate (CID 139422206) is methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]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-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)c1cn(Cc2cc3c(nc2C)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-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is PJUSEKKPVJWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O4/c1-17-20(9-18-7-6-8-32-27(18)33-17)14-36-15-23(25(35-36)16-40-29(2,3)4)28(38)34-24(13-26(37)39-5)19-10-21(30)12-22(31)11-19/h9-12,15,24H,6-8,13-14,16H2,1-5H3,(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-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate?
methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 588.54 g/mol, XLogP of 5.65, 9 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-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 139422206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).