5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide

C25H24ClN5O — CID 156861579

IUPAC5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C25H24ClN5O/c26-18-4-3-5-19(15-18)29-24-21-8-9-27-16-22(21)20-7-6-17(14-23(20)30-24)25(32)28-10-13-31-11-1-2-12-31/h3-9,14-16H,1-2,10-13H2,(H,28,32)(H,29,30)
InChIKeyDGVWBDATYYDFIO-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.01
Rot. Bonds6

About 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide

5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 156861579) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID156861579
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C25H24ClN5O/c26-18-4-3-5-19(15-18)29-24-21-8-9-27-16-22(21)20-7-6-17(14-23(20)30-24)25(32)28-10-13-31-11-1-2-12-31/h3-9,14-16H,1-2,10-13H2,(H,28,32)(H,29,30)
InChIKeyDGVWBDATYYDFIO-UHFFFAOYSA-N
XLogP5.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide (CID 156861579) is 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide is O=C(NCCN1CCCC1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is DGVWBDATYYDFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c26-18-4-3-5-19(15-18)29-24-21-8-9-27-16-22(21)20-7-6-17(14-23(20)30-24)25(32)28-10-13-31-11-1-2-12-31/h3-9,14-16H,1-2,10-13H2,(H,28,32)(H,29,30).
What are the key properties of 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-N-(2-pyrrolidin-1-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 156861579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).