3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C29H38N4O5 — CID 10602103

IUPAC3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCOc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIInChI=1S/C29H38N4O5/c1-38-25-6-2-4-21(15-25)23-14-24(18-31-17-23)26(16-28(35)36)32-29(37)22-5-3-13-33(19-22)27(34)8-7-20-9-11-30-12-10-20/h2,4,6,14-15,17-18,20,22,26,30H,3,5,7-13,16,19H2,1H3,(H,32,37)(H,35,36)
InChIKeyBNRNDWNDFOMWFM-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.41
Rot. Bonds10

About 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10602103) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10602103
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCOc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIInChI=1S/C29H38N4O5/c1-38-25-6-2-4-21(15-25)23-14-24(18-31-17-23)26(16-28(35)36)32-29(37)22-5-3-13-33(19-22)27(34)8-7-20-9-11-30-12-10-20/h2,4,6,14-15,17-18,20,22,26,30H,3,5,7-13,16,19H2,1H3,(H,32,37)(H,35,36)
InChIKeyBNRNDWNDFOMWFM-UHFFFAOYSA-N
XLogP3.41
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10602103) is 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is COc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1.
What is the InChIKey of 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is BNRNDWNDFOMWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-38-25-6-2-4-21(15-25)23-14-24(18-31-17-23)26(16-28(35)36)32-29(37)22-5-3-13-33(19-22)27(34)8-7-20-9-11-30-12-10-20/h2,4,6,14-15,17-18,20,22,26,30H,3,5,7-13,16,19H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 522.65 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10602103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).