5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile

C19H16ClN5 — CID 53322745

IUPAC5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c(N)c3c(nc2nc1Cl)CCN(Cc1ccccc1)C3
InChIInChI=1S/C19H16ClN5/c20-18-13(9-21)8-14-17(22)15-11-25(10-12-4-2-1-3-5-12)7-6-16(15)23-19(14)24-18/h1-5,8H,6-7,10-11H2,(H2,22,23,24)
InChIKeyAJSOITFEAIHORD-UHFFFAOYSA-N
MW349.83 g/mol
LogP3.30
Rot. Bonds2

About 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile

5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile (PubChem CID 53322745) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
PubChem CID53322745
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c(N)c3c(nc2nc1Cl)CCN(Cc1ccccc1)C3
InChIInChI=1S/C19H16ClN5/c20-18-13(9-21)8-14-17(22)15-11-25(10-12-4-2-1-3-5-12)7-6-16(15)23-19(14)24-18/h1-5,8H,6-7,10-11H2,(H2,22,23,24)
InChIKeyAJSOITFEAIHORD-UHFFFAOYSA-N
XLogP3.30
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
The IUPAC name of 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile (CID 53322745) is 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
The canonical SMILES for 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile is N#Cc1cc2c(N)c3c(nc2nc1Cl)CCN(Cc1ccccc1)C3.
What is the InChIKey of 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
The InChIKey is AJSOITFEAIHORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c20-18-13(9-21)8-14-17(22)15-11-25(10-12-4-2-1-3-5-12)7-6-16(15)23-19(14)24-18/h1-5,8H,6-7,10-11H2,(H2,22,23,24).
What are the key properties of 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile has a molecular weight of 349.83 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-benzyl-2-chloro-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile is sourced from PubChem (CID 53322745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).