5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one

C28H25BCl2N4O3 — CID 59436033

IUPAC5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCC1(C)OB(c2ccc3nc(Nc4c(Cl)cc(-c5ccc[nH]5)cc4Cl)c4cc[nH]c(=O)c4c3c2)OC1(C)C
InChIInChI=1S/C28H25BCl2N4O3/c1-27(2)28(3,4)38-29(37-27)16-7-8-22-18(14-16)23-17(9-11-33-26(23)36)25(34-22)35-24-19(30)12-15(13-20(24)31)21-6-5-10-32-21/h5-14,32H,1-4H3,(H,33,36)(H,34,35)
InChIKeyHDOGXRAYEWOFFV-UHFFFAOYSA-N
MW547.25 g/mol
LogP6.42
Rot. Bonds4

About 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one

5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 59436033) has the molecular formula C28H25BCl2N4O3 and a molecular weight of 547.25 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID59436033
Molecular FormulaC28H25BCl2N4O3
Molecular Weight547.25 g/mol
Exact Mass546.14
IUPAC Name5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCC1(C)OB(c2ccc3nc(Nc4c(Cl)cc(-c5ccc[nH]5)cc4Cl)c4cc[nH]c(=O)c4c3c2)OC1(C)C
InChIInChI=1S/C28H25BCl2N4O3/c1-27(2)28(3,4)38-29(37-27)16-7-8-22-18(14-16)23-17(9-11-33-26(23)36)25(34-22)35-24-19(30)12-15(13-20(24)31)21-6-5-10-32-21/h5-14,32H,1-4H3,(H,33,36)(H,34,35)
InChIKeyHDOGXRAYEWOFFV-UHFFFAOYSA-N
XLogP6.42
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.25
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one (CID 59436033) is 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one is CC1(C)OB(c2ccc3nc(Nc4c(Cl)cc(-c5ccc[nH]5)cc4Cl)c4cc[nH]c(=O)c4c3c2)OC1(C)C.
What is the InChIKey of 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is HDOGXRAYEWOFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BCl2N4O3/c1-27(2)28(3,4)38-29(37-27)16-7-8-22-18(14-16)23-17(9-11-33-26(23)36)25(34-22)35-24-19(30)12-15(13-20(24)31)21-6-5-10-32-21/h5-14,32H,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 547.25 g/mol, XLogP of 6.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 59436033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).