5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one

C28H25Cl3N4O — CID 23532804

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one
SMILESCN1C2CCC1CC(Nc1cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccccc3Cl)n1)C2
InChIInChI=1S/C28H25Cl3N4O/c1-34-17-9-10-18(34)14-16(13-17)32-25-15-24-20(27(33-25)19-5-2-3-6-21(19)29)11-12-26(36)35(24)28-22(30)7-4-8-23(28)31/h2-8,11-12,15-18H,9-10,13-14H2,1H3,(H,32,33)
InChIKeyKIJQUBGKXJVPER-UHFFFAOYSA-N
MW539.89 g/mol
LogP7.05
Rot. Bonds4

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one (PubChem CID 23532804) has the molecular formula C28H25Cl3N4O and a molecular weight of 539.89 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one
PubChem CID23532804
Molecular FormulaC28H25Cl3N4O
Molecular Weight539.89 g/mol
Exact Mass538.11
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one
SMILESCN1C2CCC1CC(Nc1cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccccc3Cl)n1)C2
InChIInChI=1S/C28H25Cl3N4O/c1-34-17-9-10-18(34)14-16(13-17)32-25-15-24-20(27(33-25)19-5-2-3-6-21(19)29)11-12-26(36)35(24)28-22(30)7-4-8-23(28)31/h2-8,11-12,15-18H,9-10,13-14H2,1H3,(H,32,33)
InChIKeyKIJQUBGKXJVPER-UHFFFAOYSA-N
XLogP7.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one (CID 23532804) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one is CN1C2CCC1CC(Nc1cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccccc3Cl)n1)C2.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one?
The InChIKey is KIJQUBGKXJVPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N4O/c1-34-17-9-10-18(34)14-16(13-17)32-25-15-24-20(27(33-25)19-5-2-3-6-21(19)29)11-12-26(36)35(24)28-22(30)7-4-8-23(28)31/h2-8,11-12,15-18H,9-10,13-14H2,1H3,(H,32,33).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one has a molecular weight of 539.89 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 23532804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).