(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid

C23H27N5O4 — CID 11247605

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2ccn(CCCc3ccc4c(n3)NCCC4)c2=O)cn1
InChIInChI=1S/C23H27N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,12-13,15,19H,2-5,10-11,14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
InChIKeyIGQLMZZWSHNIBO-IBGZPJMESA-N
MW437.50 g/mol
LogP2.50
Rot. Bonds9

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid (PubChem CID 11247605) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid
PubChem CID11247605
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2ccn(CCCc3ccc4c(n3)NCCC4)c2=O)cn1
InChIInChI=1S/C23H27N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,12-13,15,19H,2-5,10-11,14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
InChIKeyIGQLMZZWSHNIBO-IBGZPJMESA-N
XLogP2.50
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid (CID 11247605) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)n2ccn(CCCc3ccc4c(n3)NCCC4)c2=O)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid?
The InChIKey is IGQLMZZWSHNIBO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,12-13,15,19H,2-5,10-11,14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid has a molecular weight of 437.50 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 11247605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).