4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid

C20H20N4O2 — CID 135372980

IUPAC4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid
SMILESCN1CCC(Nc2cc(-c3ccc(C(=O)O)cc3)nc3ccncc23)C1
InChIInChI=1S/C20H20N4O2/c1-24-9-7-15(12-24)22-19-10-18(23-17-6-8-21-11-16(17)19)13-2-4-14(5-3-13)20(25)26/h2-6,8,10-11,15H,7,9,12H2,1H3,(H,22,23)(H,25,26)
InChIKeyCQYQFRSTPPPWNT-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.11
Rot. Bonds4

About 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid

4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid (PubChem CID 135372980) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid
PubChem CID135372980
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid
SMILESCN1CCC(Nc2cc(-c3ccc(C(=O)O)cc3)nc3ccncc23)C1
InChIInChI=1S/C20H20N4O2/c1-24-9-7-15(12-24)22-19-10-18(23-17-6-8-21-11-16(17)19)13-2-4-14(5-3-13)20(25)26/h2-6,8,10-11,15H,7,9,12H2,1H3,(H,22,23)(H,25,26)
InChIKeyCQYQFRSTPPPWNT-UHFFFAOYSA-N
XLogP3.11
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid (CID 135372980) is 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid is CN1CCC(Nc2cc(-c3ccc(C(=O)O)cc3)nc3ccncc23)C1.
What is the InChIKey of 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid?
The InChIKey is CQYQFRSTPPPWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-24-9-7-15(12-24)22-19-10-18(23-17-6-8-21-11-16(17)19)13-2-4-14(5-3-13)20(25)26/h2-6,8,10-11,15H,7,9,12H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid?
4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-methylpyrrolidin-3-yl)amino]-1,6-naphthyridin-2-yl]benzoic acid is sourced from PubChem (CID 135372980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).