2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide

C32H27Cl2N5O2 — CID 121399166

IUPAC2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5c(c4)CCC(=O)N5)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C32H27Cl2N5O2/c1-17-10-26-27(11-18(17)2)38-31(37-26)23(19-6-4-3-5-7-19)16-36-32(41)29-24(33)13-21(14-25(29)34)22-12-20-8-9-28(40)39-30(20)35-15-22/h3-7,10-15,23H,8-9,16H2,1-2H3,(H,36,41)(H,37,38)(H,35,39,40)
InChIKeyDODFPKXSENJUNR-UHFFFAOYSA-N
MW584.51 g/mol
LogP7.00
Rot. Bonds6

About 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide (PubChem CID 121399166) has the molecular formula C32H27Cl2N5O2 and a molecular weight of 584.51 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide
PubChem CID121399166
Molecular FormulaC32H27Cl2N5O2
Molecular Weight584.51 g/mol
Exact Mass583.15
IUPAC Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5c(c4)CCC(=O)N5)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C32H27Cl2N5O2/c1-17-10-26-27(11-18(17)2)38-31(37-26)23(19-6-4-3-5-7-19)16-36-32(41)29-24(33)13-21(14-25(29)34)22-12-20-8-9-28(40)39-30(20)35-15-22/h3-7,10-15,23H,8-9,16H2,1-2H3,(H,36,41)(H,37,38)(H,35,39,40)
InChIKeyDODFPKXSENJUNR-UHFFFAOYSA-N
XLogP7.00
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide (CID 121399166) is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5c(c4)CCC(=O)N5)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide?
The InChIKey is DODFPKXSENJUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N5O2/c1-17-10-26-27(11-18(17)2)38-31(37-26)23(19-6-4-3-5-7-19)16-36-32(41)29-24(33)13-21(14-25(29)34)22-12-20-8-9-28(40)39-30(20)35-15-22/h3-7,10-15,23H,8-9,16H2,1-2H3,(H,36,41)(H,37,38)(H,35,39,40).
What are the key properties of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide?
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide has a molecular weight of 584.51 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)benzamide is sourced from PubChem (CID 121399166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).