PXDVLHAAERULJJ-UHFFFAOYSA-N

Name: PXDVLHAAERULJJ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₄ClN₃O₂ — CID 50942535

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12

InChIInChI=1S/C20H14ClN3O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h2-11H,1H3,(H,23,24)

InChIKeyPXDVLHAAERULJJ-UHFFFAOYSA-N

MW363.80 g/mol

LogP4.97

Rot. Bonds3

About PXDVLHAAERULJJ-UHFFFAOYSA-N

PXDVLHAAERULJJ-UHFFFAOYSA-N (PubChem CID 50942535) has the molecular formula C₂₀H₁₄ClN₃O₂ and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name	PXDVLHAAERULJJ-UHFFFAOYSA-N
PubChem CID	50942535
Molecular Formula	C₂₀H₁₄ClN₃O₂
Molecular Weight	363.80 g/mol
Exact Mass	363.08
IUPAC Name	methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILES	COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChI	InChI=1S/C20H14ClN3O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h2-11H,1H3,(H,23,24)
InChIKey	PXDVLHAAERULJJ-UHFFFAOYSA-N
XLogP	4.97
TPSA	64.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.80
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PXDVLHAAERULJJ-UHFFFAOYSA-N?

The IUPAC name of PXDVLHAAERULJJ-UHFFFAOYSA-N (CID 50942535) is methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

What is the SMILES notation for PXDVLHAAERULJJ-UHFFFAOYSA-N?

The canonical SMILES for PXDVLHAAERULJJ-UHFFFAOYSA-N is COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.

What is the InChIKey of PXDVLHAAERULJJ-UHFFFAOYSA-N?

The InChIKey is PXDVLHAAERULJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h2-11H,1H3,(H,23,24).

What are the key properties of PXDVLHAAERULJJ-UHFFFAOYSA-N?

PXDVLHAAERULJJ-UHFFFAOYSA-N has a molecular weight of 363.80 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for PXDVLHAAERULJJ-UHFFFAOYSA-N is sourced from PubChem (CID 50942535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 50942535 — identifiers, structure, computed properties (public domain)

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