(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C23H31N5O3 — CID 70687988

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C23H31N5O3/c1-31-21-9-7-18(15-25-21)20(14-22(29)30)28-13-12-27(16-28)11-3-5-19-8-6-17-4-2-10-24-23(17)26-19/h6-9,15,20H,2-5,10-14,16H2,1H3,(H,24,26)(H,29,30)/t20-/m0/s1
InChIKeyLSAHZFHCOBEICB-FQEVSTJZSA-N
MW425.53 g/mol
LogP2.57
Rot. Bonds9

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 70687988) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID70687988
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C23H31N5O3/c1-31-21-9-7-18(15-25-21)20(14-22(29)30)28-13-12-27(16-28)11-3-5-19-8-6-17-4-2-10-24-23(17)26-19/h6-9,15,20H,2-5,10-14,16H2,1H3,(H,24,26)(H,29,30)/t20-/m0/s1
InChIKeyLSAHZFHCOBEICB-FQEVSTJZSA-N
XLogP2.57
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 70687988) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is LSAHZFHCOBEICB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-31-21-9-7-18(15-25-21)20(14-22(29)30)28-13-12-27(16-28)11-3-5-19-8-6-17-4-2-10-24-23(17)26-19/h6-9,15,20H,2-5,10-14,16H2,1H3,(H,24,26)(H,29,30)/t20-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 70687988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).