(3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid

C22H27N5O3 — CID 11122429

IUPAC(3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](c1cccnc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C22H27N5O3/c28-20(29)14-19(17-5-1-9-23-15-17)27-13-12-26(22(27)30)11-3-6-18-8-7-16-4-2-10-24-21(16)25-18/h1,5,7-9,15,19H,2-4,6,10-14H2,(H,24,25)(H,28,29)/t19-/m0/s1
InChIKeyODFWEQUMDQJBJZ-IBGZPJMESA-N
MW409.49 g/mol
LogP2.72
Rot. Bonds8

About (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid

(3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid (PubChem CID 11122429) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid
PubChem CID11122429
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](c1cccnc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C22H27N5O3/c28-20(29)14-19(17-5-1-9-23-15-17)27-13-12-26(22(27)30)11-3-6-18-8-7-16-4-2-10-24-21(16)25-18/h1,5,7-9,15,19H,2-4,6,10-14H2,(H,24,25)(H,28,29)/t19-/m0/s1
InChIKeyODFWEQUMDQJBJZ-IBGZPJMESA-N
XLogP2.72
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid (CID 11122429) is (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@@H](c1cccnc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid?
The InChIKey is ODFWEQUMDQJBJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O3/c28-20(29)14-19(17-5-1-9-23-15-17)27-13-12-26(22(27)30)11-3-6-18-8-7-16-4-2-10-24-21(16)25-18/h1,5,7-9,15,19H,2-4,6,10-14H2,(H,24,25)(H,28,29)/t19-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid has a molecular weight of 409.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 11122429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).