3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid

C18H27N3O3 — CID 172704218

IUPAC3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C18H27N3O3/c22-18(23)21-11-9-16(13-21)24-12-3-1-2-6-15-8-7-14-5-4-10-19-17(14)20-15/h7-8,16H,1-6,9-13H2,(H,19,20)(H,22,23)
InChIKeyDJDKCROZKNLJBP-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.92
Rot. Bonds7

About 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid

3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid (PubChem CID 172704218) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid
PubChem CID172704218
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C18H27N3O3/c22-18(23)21-11-9-16(13-21)24-12-3-1-2-6-15-8-7-14-5-4-10-19-17(14)20-15/h7-8,16H,1-6,9-13H2,(H,19,20)(H,22,23)
InChIKeyDJDKCROZKNLJBP-UHFFFAOYSA-N
XLogP2.92
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
CID 159930468
2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 135312542
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312372
2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312185
2-(2-cyclopropyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417299
2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 142419025
(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158460398
7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride
CID 146417597
7-(4-pyrrolidin-3-yloxybutyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride
CID 146417599
2-[2-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417446

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid (CID 172704218) is 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is DJDKCROZKNLJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-18(23)21-11-9-16(13-21)24-12-3-1-2-6-15-8-7-14-5-4-10-19-17(14)20-15/h7-8,16H,1-6,9-13H2,(H,19,20)(H,22,23).
What are the key properties of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid?
3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172704218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).