1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one

C26H26N2O2 — CID 155524581

IUPAC1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C26H26N2O2/c1-16-14-21(29)22(23-19-6-4-5-7-20(19)25(30)27-24(16)23)17-8-10-18(11-9-17)26(12-13-26)15-28(2)3/h4-11,14,29H,12-13,15H2,1-3H3,(H,27,30)
InChIKeyKHQFPRDFPBIOPX-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.96
Rot. Bonds4

About 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one

1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one (PubChem CID 155524581) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one
PubChem CID155524581
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C26H26N2O2/c1-16-14-21(29)22(23-19-6-4-5-7-20(19)25(30)27-24(16)23)17-8-10-18(11-9-17)26(12-13-26)15-28(2)3/h4-11,14,29H,12-13,15H2,1-3H3,(H,27,30)
InChIKeyKHQFPRDFPBIOPX-UHFFFAOYSA-N
XLogP4.96
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one (CID 155524581) is 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one is Cc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1ccccc12.
What is the InChIKey of 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The InChIKey is KHQFPRDFPBIOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-16-14-21(29)22(23-19-6-4-5-7-20(19)25(30)27-24(16)23)17-8-10-18(11-9-17)26(12-13-26)15-28(2)3/h4-11,14,29H,12-13,15H2,1-3H3,(H,27,30).
What are the key properties of 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one has a molecular weight of 398.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2-hydroxy-4-methyl-5H-phenanthridin-6-one is sourced from PubChem (CID 155524581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).