methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate

C30H31N5O6S — CID 69375037

IUPACmethyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(Oc2nccc3ccncc23)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C30H31N5O6S/c1-40-29(36)26(19-21-9-11-23(12-10-21)41-28-24-20-31-15-13-22(24)14-16-32-28)34-30(37)33-25-7-3-4-8-27(25)42(38,39)35-17-5-2-6-18-35/h3-4,7-16,20,26H,2,5-6,17-19H2,1H3,(H2,33,34,37)
InChIKeyBUPZBPXMHXBFLI-UHFFFAOYSA-N
MW589.67 g/mol
LogP4.50
Rot. Bonds9

About methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate

methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate (PubChem CID 69375037) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
PubChem CID69375037
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Namemethyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(Oc2nccc3ccncc23)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C30H31N5O6S/c1-40-29(36)26(19-21-9-11-23(12-10-21)41-28-24-20-31-15-13-22(24)14-16-32-28)34-30(37)33-25-7-3-4-8-27(25)42(38,39)35-17-5-2-6-18-35/h3-4,7-16,20,26H,2,5-6,17-19H2,1H3,(H2,33,34,37)
InChIKeyBUPZBPXMHXBFLI-UHFFFAOYSA-N
XLogP4.50
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate with MolForge

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Related Compounds

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585
3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid
CID 69425524
methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate
CID 69373964
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55661313
methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
CID 4807317
(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
CID 87461427
methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 69377021
4-(azepan-1-ylsulfonyl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]benzamide
CID 55661532
methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375235
methyl (2S)-2-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375234

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate (CID 69375037) is methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate is COC(=O)C(Cc1ccc(Oc2nccc3ccncc23)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The InChIKey is BUPZBPXMHXBFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-40-29(36)26(19-21-9-11-23(12-10-21)41-28-24-20-31-15-13-22(24)14-16-32-28)34-30(37)33-25-7-3-4-8-27(25)42(38,39)35-17-5-2-6-18-35/h3-4,7-16,20,26H,2,5-6,17-19H2,1H3,(H2,33,34,37).
What are the key properties of methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate has a molecular weight of 589.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 69375037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).