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

C22H20ClN5O — CID 156861588

IUPACN-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNCCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H20ClN5O/c23-15-3-1-4-16(12-15)27-21-18-7-10-25-13-19(18)17-6-5-14(11-20(17)28-21)22(29)26-9-2-8-24/h1,3-7,10-13H,2,8-9,24H2,(H,26,29)(H,27,28)
InChIKeyKGHGWXXNJMEOMY-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.26
Rot. Bonds6

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

N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 156861588) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID156861588
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC NameN-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNCCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H20ClN5O/c23-15-3-1-4-16(12-15)27-21-18-7-10-25-13-19(18)17-6-5-14(11-20(17)28-21)22(29)26-9-2-8-24/h1,3-7,10-13H,2,8-9,24H2,(H,26,29)(H,27,28)
InChIKeyKGHGWXXNJMEOMY-UHFFFAOYSA-N
XLogP4.26
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide (CID 156861588) is N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide is NCCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is KGHGWXXNJMEOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-15-3-1-4-16(12-15)27-21-18-7-10-25-13-19(18)17-6-5-14(11-20(17)28-21)22(29)26-9-2-8-24/h1,3-7,10-13H,2,8-9,24H2,(H,26,29)(H,27,28).
What are the key properties of N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide?
N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 156861588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).