2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C27H36N4O3 — CID 175116490

IUPAC2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)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/h4,9,11-12,15,19,21,26,28H,1-3,5-8,10,13-14,16-18H2,(H,32,33)/t21-,26?/m1/s1
InChIKeyYKPQJMIYJMBZNF-OSMGYRLQSA-N
MW464.61 g/mol
LogP4.34
Rot. Bonds10

About 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 175116490) 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-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID175116490
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)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/h4,9,11-12,15,19,21,26,28H,1-3,5-8,10,13-14,16-18H2,(H,32,33)/t21-,26?/m1/s1
InChIKeyYKPQJMIYJMBZNF-OSMGYRLQSA-N
XLogP4.34
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 ≤ 54.34
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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Related Compounds

2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175118174
2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile
CID 175123990
2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 174982017
2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175332192
2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159278075
2-[2-(3-methoxycyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417359
methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 146417457
2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417177
2-(2-ethylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
CID 174983628
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
methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158462365
2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 175130771

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-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-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 175116490) is 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-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-(5,6,7,8-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-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1.
What is the InChIKey of 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is YKPQJMIYJMBZNF-OSMGYRLQSA-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/h4,9,11-12,15,19,21,26,28H,1-3,5-8,10,13-14,16-18H2,(H,32,33)/t21-,26?/m1/s1.
What are the key properties of 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 464.61 g/mol, XLogP of 4.34, 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-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175116490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).