(2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

C29H27N5O3 — CID 24990457

IUPAC(2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C29H27N5O3/c35-25-17-24(29(25)12-2-1-3-13-29)32-23(28(36)37)16-19-8-10-21(11-9-19)34-26(20-6-4-14-30-18-20)33-22-7-5-15-31-27(22)34/h4-11,14-15,17-18,23,32H,1-3,12-13,16H2,(H,36,37)/t23-/m0/s1
InChIKeyOIGUWMRWUNGANB-QHCPKHFHSA-N
MW493.57 g/mol
LogP4.48
Rot. Bonds7

About (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

(2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 24990457) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
PubChem CID24990457
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name(2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C29H27N5O3/c35-25-17-24(29(25)12-2-1-3-13-29)32-23(28(36)37)16-19-8-10-21(11-9-19)34-26(20-6-4-14-30-18-20)33-22-7-5-15-31-27(22)34/h4-11,14-15,17-18,23,32H,1-3,12-13,16H2,(H,36,37)/t23-/m0/s1
InChIKeyOIGUWMRWUNGANB-QHCPKHFHSA-N
XLogP4.48
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (CID 24990457) is (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=CC(=O)C12CCCCC2.
What is the InChIKey of (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The InChIKey is OIGUWMRWUNGANB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27N5O3/c35-25-17-24(29(25)12-2-1-3-13-29)32-23(28(36)37)16-19-8-10-21(11-9-19)34-26(20-6-4-14-30-18-20)33-22-7-5-15-31-27(22)34/h4-11,14-15,17-18,23,32H,1-3,12-13,16H2,(H,36,37)/t23-/m0/s1.
What are the key properties of (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
(2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 493.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 24990457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).