3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid

C29H35N5O4 — CID 155520959

IUPAC3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C29H35N5O4/c35-28(36)18-26(23-4-1-3-21(17-23)20-34-12-15-37-16-13-34)33-27-9-8-25(19-31-27)38-14-10-24-7-6-22-5-2-11-30-29(22)32-24/h1,3-4,6-9,17,19,26H,2,5,10-16,18,20H2,(H,30,32)(H,31,33)(H,35,36)
InChIKeyYKLWTSCACFEVGD-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.92
Rot. Bonds11

About 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid

3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (PubChem CID 155520959) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
PubChem CID155520959
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C29H35N5O4/c35-28(36)18-26(23-4-1-3-21(17-23)20-34-12-15-37-16-13-34)33-27-9-8-25(19-31-27)38-14-10-24-7-6-22-5-2-11-30-29(22)32-24/h1,3-4,6-9,17,19,26H,2,5,10-16,18,20H2,(H,30,32)(H,31,33)(H,35,36)
InChIKeyYKLWTSCACFEVGD-UHFFFAOYSA-N
XLogP3.92
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (CID 155520959) is 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(CN2CCOCC2)c1.
What is the InChIKey of 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The InChIKey is YKLWTSCACFEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c35-28(36)18-26(23-4-1-3-21(17-23)20-34-12-15-37-16-13-34)33-27-9-8-25(19-31-27)38-14-10-24-7-6-22-5-2-11-30-29(22)32-24/h1,3-4,6-9,17,19,26H,2,5,10-16,18,20H2,(H,30,32)(H,31,33)(H,35,36).
What are the key properties of 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 155520959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).