(6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one

C26H25N3O2 — CID 139174973

IUPAC(6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one
SMILESCCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)[C@](C)(O)c2ccccc2C4=O)cc1
InChIInChI=1S/C26H25N3O2/c1-4-29(5-2)17-12-10-16(11-13-17)25-27-21-15-14-20-22(23(21)28-25)24(30)18-8-6-7-9-19(18)26(20,3)31/h6-15,31H,4-5H2,1-3H3,(H,27,28)/t26-/m1/s1
InChIKeyOHJPZFBQEXIVOG-AREMUKBSSA-N
MW411.51 g/mol
LogP4.88
Rot. Bonds4

About (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one

(6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one (PubChem CID 139174973) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one.

Molecular Properties

Compound Name(6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one
PubChem CID139174973
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one
SMILESCCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)[C@](C)(O)c2ccccc2C4=O)cc1
InChIInChI=1S/C26H25N3O2/c1-4-29(5-2)17-12-10-16(11-13-17)25-27-21-15-14-20-22(23(21)28-25)24(30)18-8-6-7-9-19(18)26(20,3)31/h6-15,31H,4-5H2,1-3H3,(H,27,28)/t26-/m1/s1
InChIKeyOHJPZFBQEXIVOG-AREMUKBSSA-N
XLogP4.88
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one?
The IUPAC name of (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one (CID 139174973) is (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one.
What is the SMILES notation for (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one?
The canonical SMILES for (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one is CCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)[C@](C)(O)c2ccccc2C4=O)cc1.
What is the InChIKey of (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one?
The InChIKey is OHJPZFBQEXIVOG-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-4-29(5-2)17-12-10-16(11-13-17)25-27-21-15-14-20-22(23(21)28-25)24(30)18-8-6-7-9-19(18)26(20,3)31/h6-15,31H,4-5H2,1-3H3,(H,27,28)/t26-/m1/s1.
What are the key properties of (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one?
(6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one has a molecular weight of 411.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3H-naphtho[2,3-e]benzimidazol-11-one is sourced from PubChem (CID 139174973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).