1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one

C26H26N2O3 — CID 155541647

IUPAC1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIInChI=1S/C26H26N2O3/c1-15-13-20(30)21(16-7-9-17(10-8-16)26(11-12-26)14-28(2)3)23-18-5-4-6-19(29)22(18)25(31)27-24(15)23/h4-10,13,29-30H,11-12,14H2,1-3H3,(H,27,31)
InChIKeyOMSQNEXGVCMWRQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.66
Rot. Bonds4

About 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one

1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one (PubChem CID 155541647) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
PubChem CID155541647
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIInChI=1S/C26H26N2O3/c1-15-13-20(30)21(16-7-9-17(10-8-16)26(11-12-26)14-28(2)3)23-18-5-4-6-19(29)22(18)25(31)27-24(15)23/h4-10,13,29-30H,11-12,14H2,1-3H3,(H,27,31)
InChIKeyOMSQNEXGVCMWRQ-UHFFFAOYSA-N
XLogP4.66
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one (CID 155541647) is 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one is Cc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1c(O)cccc12.
What is the InChIKey of 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The InChIKey is OMSQNEXGVCMWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-15-13-20(30)21(16-7-9-17(10-8-16)26(11-12-26)14-28(2)3)23-18-5-4-6-19(29)22(18)25(31)27-24(15)23/h4-10,13,29-30H,11-12,14H2,1-3H3,(H,27,31).
What are the key properties of 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one has a molecular weight of 414.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one is sourced from PubChem (CID 155541647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).