2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C27H36N4O3 — CID 175130777

IUPAC2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3ncccc3N2)C1
InChIInChI=1S/C27H36N4O3/c32-27(33)26(22-9-4-15-29-25(22)19-6-3-7-19)31-16-13-21(18-31)34-17-2-1-8-20-11-12-23-24(30-20)10-5-14-28-23/h4-5,9-10,14-15,19-21,26,30H,1-3,6-8,11-13,16-18H2,(H,32,33)/t20?,21-,26?/m1/s1
InChIKeyXCUKQVRUWDAFGV-QLSBTUPBSA-N
MW464.61 g/mol
LogP4.56
Rot. Bonds10

About 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 175130777) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID175130777
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3ncccc3N2)C1
InChIInChI=1S/C27H36N4O3/c32-27(33)26(22-9-4-15-29-25(22)19-6-3-7-19)31-16-13-21(18-31)34-17-2-1-8-20-11-12-23-24(30-20)10-5-14-28-23/h4-5,9-10,14-15,19-21,26,30H,1-3,6-8,11-13,16-18H2,(H,32,33)/t20?,21-,26?/m1/s1
InChIKeyXCUKQVRUWDAFGV-QLSBTUPBSA-N
XLogP4.56
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 175130777) is 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3ncccc3N2)C1.
What is the InChIKey of 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is XCUKQVRUWDAFGV-QLSBTUPBSA-N. The full InChI is InChI=1S/C27H36N4O3/c32-27(33)26(22-9-4-15-29-25(22)19-6-3-7-19)31-16-13-21(18-31)34-17-2-1-8-20-11-12-23-24(30-20)10-5-14-28-23/h4-5,9-10,14-15,19-21,26,30H,1-3,6-8,11-13,16-18H2,(H,32,33)/t20?,21-,26?/m1/s1.
What are the key properties of 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 464.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175130777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).