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

C29H31N5O3 — CID 134499226

IUPAC(3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2ccccc2)nc1)n1ccc(CCCc2ccc3c(n2)NCCC3)n1
InChIInChI=1S/C29H31N5O3/c35-28(36)18-26(23-12-14-27(31-19-23)37-20-21-6-2-1-3-7-21)34-17-15-25(33-34)10-4-9-24-13-11-22-8-5-16-30-29(22)32-24/h1-3,6-7,11-15,17,19,26H,4-5,8-10,16,18,20H2,(H,30,32)(H,35,36)/t26-/m0/s1
InChIKeyZGCLOBSDNFKPOK-SANMLTNESA-N
MW497.60 g/mol
LogP4.85
Rot. Bonds11

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

(3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid (PubChem CID 134499226) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
PubChem CID134499226
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2ccccc2)nc1)n1ccc(CCCc2ccc3c(n2)NCCC3)n1
InChIInChI=1S/C29H31N5O3/c35-28(36)18-26(23-12-14-27(31-19-23)37-20-21-6-2-1-3-7-21)34-17-15-25(33-34)10-4-9-24-13-11-22-8-5-16-30-29(22)32-24/h1-3,6-7,11-15,17,19,26H,4-5,8-10,16,18,20H2,(H,30,32)(H,35,36)/t26-/m0/s1
InChIKeyZGCLOBSDNFKPOK-SANMLTNESA-N
XLogP4.85
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid (CID 134499226) is (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid is O=C(O)C[C@@H](c1ccc(OCc2ccccc2)nc1)n1ccc(CCCc2ccc3c(n2)NCCC3)n1.
What is the InChIKey of (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?
The InChIKey is ZGCLOBSDNFKPOK-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N5O3/c35-28(36)18-26(23-12-14-27(31-19-23)37-20-21-6-2-1-3-7-21)34-17-15-25(33-34)10-4-9-24-13-11-22-8-5-16-30-29(22)32-24/h1-3,6-7,11-15,17,19,26H,4-5,8-10,16,18,20H2,(H,30,32)(H,35,36)/t26-/m0/s1.
What are the key properties of (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?
(3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 497.60 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-phenylmethoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 134499226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).