3-[4-(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 155516610

IUPAC3-[4-(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)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C29H35N5O4/c35-28(36)18-26(22-5-3-21(4-6-22)20-34-13-16-37-17-14-34)33-27-10-9-25(19-31-27)38-15-11-24-8-7-23-2-1-12-30-29(23)32-24/h3-10,19,26H,1-2,11-18,20H2,(H,30,32)(H,31,33)(H,35,36)
InChIKeyJISIOTUNOILQBW-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.92
Rot. Bonds11

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

3-[4-(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 155516610) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[4-(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-[4-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
PubChem CID155516610
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name3-[4-(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)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C29H35N5O4/c35-28(36)18-26(22-5-3-21(4-6-22)20-34-13-16-37-17-14-34)33-27-10-9-25(19-31-27)38-15-11-24-8-7-23-2-1-12-30-29(23)32-24/h3-10,19,26H,1-2,11-18,20H2,(H,30,32)(H,31,33)(H,35,36)
InChIKeyJISIOTUNOILQBW-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-[4-(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-[4-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (CID 155516610) is 3-[4-(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-[4-(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-[4-(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)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 3-[4-(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 JISIOTUNOILQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c35-28(36)18-26(22-5-3-21(4-6-22)20-34-13-16-37-17-14-34)33-27-10-9-25(19-31-27)38-15-11-24-8-7-23-2-1-12-30-29(23)32-24/h3-10,19,26H,1-2,11-18,20H2,(H,30,32)(H,31,33)(H,35,36).
What are the key properties of 3-[4-(morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
3-[4-(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-[4-(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 155516610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).