methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate

C36H37Cl2N3O5 — CID 153467944

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCC2CCc3cccnc3N2Cc2ccc(OC)cc2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C36H37Cl2N3O5/c1-44-28-16-12-25(13-17-28)23-41-27(15-14-26-6-4-20-39-34(26)41)7-5-21-46-29-18-10-24(11-19-29)22-32(36(43)45-2)40-35(42)33-30(37)8-3-9-31(33)38/h3-4,6,8-13,16-20,27,32H,5,7,14-15,21-23H2,1-2H3,(H,40,42)/t27?,32-/m0/s1
InChIKeyHSGKEJMODBLSPR-YCUNKVRLSA-N
MW662.61 g/mol
LogP7.09
Rot. Bonds13

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate (PubChem CID 153467944) has the molecular formula C36H37Cl2N3O5 and a molecular weight of 662.61 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate
PubChem CID153467944
Molecular FormulaC36H37Cl2N3O5
Molecular Weight662.61 g/mol
Exact Mass661.21
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCC2CCc3cccnc3N2Cc2ccc(OC)cc2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C36H37Cl2N3O5/c1-44-28-16-12-25(13-17-28)23-41-27(15-14-26-6-4-20-39-34(26)41)7-5-21-46-29-18-10-24(11-19-29)22-32(36(43)45-2)40-35(42)33-30(37)8-3-9-31(33)38/h3-4,6,8-13,16-20,27,32H,5,7,14-15,21-23H2,1-2H3,(H,40,42)/t27?,32-/m0/s1
InChIKeyHSGKEJMODBLSPR-YCUNKVRLSA-N
XLogP7.09
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.61
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate (CID 153467944) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCC2CCc3cccnc3N2Cc2ccc(OC)cc2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate?
The InChIKey is HSGKEJMODBLSPR-YCUNKVRLSA-N. The full InChI is InChI=1S/C36H37Cl2N3O5/c1-44-28-16-12-25(13-17-28)23-41-27(15-14-26-6-4-20-39-34(26)41)7-5-21-46-29-18-10-24(11-19-29)22-32(36(43)45-2)40-35(42)33-30(37)8-3-9-31(33)38/h3-4,6,8-13,16-20,27,32H,5,7,14-15,21-23H2,1-2H3,(H,40,42)/t27?,32-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate has a molecular weight of 662.61 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]propoxy]phenyl]propanoate is sourced from PubChem (CID 153467944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).