(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C22H30N4O3 — CID 70159028

IUPAC(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncc([C@@H](CCCCC(O)Cc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIInChI=1S/C22H30N4O3/c1-15-24-13-18(14-25-15)17(11-21(28)29)5-2-3-7-20(27)12-19-9-8-16-6-4-10-23-22(16)26-19/h8-9,13-14,17,20,27H,2-7,10-12H2,1H3,(H,23,26)(H,28,29)/t17-,20?/m0/s1
InChIKeyFWNSIGFJMWFSBS-DIMJTDRSSA-N
MW398.51 g/mol
LogP3.26
Rot. Bonds10

About (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 70159028) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID70159028
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncc([C@@H](CCCCC(O)Cc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIInChI=1S/C22H30N4O3/c1-15-24-13-18(14-25-15)17(11-21(28)29)5-2-3-7-20(27)12-19-9-8-16-6-4-10-23-22(16)26-19/h8-9,13-14,17,20,27H,2-7,10-12H2,1H3,(H,23,26)(H,28,29)/t17-,20?/m0/s1
InChIKeyFWNSIGFJMWFSBS-DIMJTDRSSA-N
XLogP3.26
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-7,7-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69372069
9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium
CID 161251909
(3S)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
(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-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
(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
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433419
(3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 130178281
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433390
(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500878
3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10207030

Frequently Asked Questions

What is the IUPAC name of (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 70159028) is (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is Cc1ncc([C@@H](CCCCC(O)Cc2ccc3c(n2)NCCC3)CC(=O)O)cn1.
What is the InChIKey of (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is FWNSIGFJMWFSBS-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-24-13-18(14-25-15)17(11-21(28)29)5-2-3-7-20(27)12-19-9-8-16-6-4-10-23-22(16)26-19/h8-9,13-14,17,20,27H,2-7,10-12H2,1H3,(H,23,26)(H,28,29)/t17-,20?/m0/s1.
What are the key properties of (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 398.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 70159028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).