3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid

C25H25N5O2 — CID 11965462

IUPAC3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21
InChIInChI=1S/C25H25N5O2/c31-24(32)14-23(18-5-2-11-26-15-18)30-13-10-20-21(6-1-7-22(20)30)28-16-19-9-8-17-4-3-12-27-25(17)29-19/h1-2,5-11,13,15,23,28H,3-4,12,14,16H2,(H,27,29)(H,31,32)
InChIKeyJJUSNAIQJYMGPK-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.47
Rot. Bonds7

About 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid

3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid (PubChem CID 11965462) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid
PubChem CID11965462
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21
InChIInChI=1S/C25H25N5O2/c31-24(32)14-23(18-5-2-11-26-15-18)30-13-10-20-21(6-1-7-22(20)30)28-16-19-9-8-17-4-3-12-27-25(17)29-19/h1-2,5-11,13,15,23,28H,3-4,12,14,16H2,(H,27,29)(H,31,32)
InChIKeyJJUSNAIQJYMGPK-UHFFFAOYSA-N
XLogP4.47
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid?
The IUPAC name of 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid (CID 11965462) is 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid?
The canonical SMILES for 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid is O=C(O)CC(c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21.
What is the InChIKey of 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid?
The InChIKey is JJUSNAIQJYMGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-24(32)14-23(18-5-2-11-26-15-18)30-13-10-20-21(6-1-7-22(20)30)28-16-19-9-8-17-4-3-12-27-25(17)29-19/h1-2,5-11,13,15,23,28H,3-4,12,14,16H2,(H,27,29)(H,31,32).
What are the key properties of 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid?
3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid has a molecular weight of 427.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)indol-1-yl]propanoic acid is sourced from PubChem (CID 11965462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).