3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid

C26H29N5O4 — CID 134501342

IUPAC3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2CC3(C2)CN(CCc2ccc4cccnc4n2)C3)cn1
InChIInChI=1S/C26H29N5O4/c1-35-22-7-5-18(14-28-22)21(11-23(32)33)30-25(34)19-12-26(13-19)15-31(16-26)10-8-20-6-4-17-3-2-9-27-24(17)29-20/h2-7,9,14,19,21H,8,10-13,15-16H2,1H3,(H,30,34)(H,32,33)
InChIKeyZBDRAAMQVAPFJN-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.62
Rot. Bonds9

About 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid

3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid (PubChem CID 134501342) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid
PubChem CID134501342
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2CC3(C2)CN(CCc2ccc4cccnc4n2)C3)cn1
InChIInChI=1S/C26H29N5O4/c1-35-22-7-5-18(14-28-22)21(11-23(32)33)30-25(34)19-12-26(13-19)15-31(16-26)10-8-20-6-4-17-3-2-9-27-24(17)29-20/h2-7,9,14,19,21H,8,10-13,15-16H2,1H3,(H,30,34)(H,32,33)
InChIKeyZBDRAAMQVAPFJN-UHFFFAOYSA-N
XLogP2.62
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid (CID 134501342) is 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C2CC3(C2)CN(CCc2ccc4cccnc4n2)C3)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid?
The InChIKey is ZBDRAAMQVAPFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-35-22-7-5-18(14-28-22)21(11-23(32)33)30-25(34)19-12-26(13-19)15-31(16-26)10-8-20-6-4-17-3-2-9-27-24(17)29-20/h2-7,9,14,19,21H,8,10-13,15-16H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid?
3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid has a molecular weight of 475.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-3-[[2-[2-(1,8-naphthyridin-2-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134501342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).