methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate

C24H35N5O2 — CID 70251162

IUPACmethyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate
SMILESCOC(=O)C[C@H](CCCCCCc1nc2c(cc1CN)CCCN2)c1cnc(C)nc1
InChIInChI=1S/C24H35N5O2/c1-17-27-15-21(16-28-17)18(13-23(30)31-2)8-5-3-4-6-10-22-20(14-25)12-19-9-7-11-26-24(19)29-22/h12,15-16,18H,3-11,13-14,25H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyZLRQSLUKMIUSQD-SFHVURJKSA-N
MW425.58 g/mol
LogP3.84
Rot. Bonds11

About methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate

methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate (PubChem CID 70251162) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate.

Molecular Properties

Compound Namemethyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate
PubChem CID70251162
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Namemethyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate
SMILESCOC(=O)C[C@H](CCCCCCc1nc2c(cc1CN)CCCN2)c1cnc(C)nc1
InChIInChI=1S/C24H35N5O2/c1-17-27-15-21(16-28-17)18(13-23(30)31-2)8-5-3-4-6-10-22-20(14-25)12-19-9-7-11-26-24(19)29-22/h12,15-16,18H,3-11,13-14,25H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyZLRQSLUKMIUSQD-SFHVURJKSA-N
XLogP3.84
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 130178281
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888
(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70159028
9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium
CID 161251909
(3S)-7,7-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69372069
(3S)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
CID 54276970
(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 59886887
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396751
(3S)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
CID 10203103
3-(3-methoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 20691520
3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 142446658

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate?
The IUPAC name of methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate (CID 70251162) is methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate.
What is the SMILES notation for methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate?
The canonical SMILES for methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate is COC(=O)C[C@H](CCCCCCc1nc2c(cc1CN)CCCN2)c1cnc(C)nc1.
What is the InChIKey of methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate?
The InChIKey is ZLRQSLUKMIUSQD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-17-27-15-21(16-28-17)18(13-23(30)31-2)8-5-3-4-6-10-22-20(14-25)12-19-9-7-11-26-24(19)29-22/h12,15-16,18H,3-11,13-14,25H2,1-2H3,(H,26,29)/t18-/m0/s1.
What are the key properties of methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate?
methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate has a molecular weight of 425.58 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate is sourced from PubChem (CID 70251162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).