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

C29H36ClN5O4 — CID 134512870

IUPACmethyl 3-(3-chlorophenyl)-3-[[5-[(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)c1cnn(CCc2ccc3c(n2)NCCC3)c1COC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C29H36ClN5O4/c1-29(2,3)39-18-25-23(28(37)34-24(16-26(36)38-4)20-7-5-9-21(30)15-20)17-32-35(25)14-12-22-11-10-19-8-6-13-31-27(19)33-22/h5,7,9-11,15,17,24H,6,8,12-14,16,18H2,1-4H3,(H,31,33)(H,34,37)
InChIKeyITTIRYYNCMJRIR-UHFFFAOYSA-N
MW554.09 g/mol
LogP4.88
Rot. Bonds10

About methyl 3-(3-chlorophenyl)-3-[[5-[(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-chlorophenyl)-3-[[5-[(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 134512870) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-3-[[5-[(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-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
PubChem CID134512870
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC Namemethyl 3-(3-chlorophenyl)-3-[[5-[(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)c1cnn(CCc2ccc3c(n2)NCCC3)c1COC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C29H36ClN5O4/c1-29(2,3)39-18-25-23(28(37)34-24(16-26(36)38-4)20-7-5-9-21(30)15-20)17-32-35(25)14-12-22-11-10-19-8-6-13-31-27(19)33-22/h5,7,9-11,15,17,24H,6,8,12-14,16,18H2,1-4H3,(H,31,33)(H,34,37)
InChIKeyITTIRYYNCMJRIR-UHFFFAOYSA-N
XLogP4.88
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-(3-chlorophenyl)-3-[[5-[(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-chlorophenyl)-3-[[5-[(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-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate (CID 134512870) is methyl 3-(3-chlorophenyl)-3-[[5-[(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-chlorophenyl)-3-[[5-[(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-chlorophenyl)-3-[[5-[(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)c1cnn(CCc2ccc3c(n2)NCCC3)c1COC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(3-chlorophenyl)-3-[[5-[(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 ITTIRYYNCMJRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O4/c1-29(2,3)39-18-25-23(28(37)34-24(16-26(36)38-4)20-7-5-9-21(30)15-20)17-32-35(25)14-12-22-11-10-19-8-6-13-31-27(19)33-22/h5,7,9-11,15,17,24H,6,8,12-14,16,18H2,1-4H3,(H,31,33)(H,34,37).
What are the key properties of methyl 3-(3-chlorophenyl)-3-[[5-[(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-chlorophenyl)-3-[[5-[(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 554.09 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-3-[[5-[(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 134512870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).