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

C25H23ClN2O3 — CID 155545007

IUPAC4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESCN(C)CC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1
InChIInChI=1S/C25H23ClN2O3/c1-28(2)13-25(10-11-25)15-8-6-14(7-9-15)20-19(30)12-17(26)23-22(20)16-4-3-5-18(29)21(16)24(31)27-23/h3-9,12,29-30H,10-11,13H2,1-2H3,(H,27,31)
InChIKeyYTZLTWCHDUYYKZ-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.01
Rot. Bonds4

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

4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one (PubChem CID 155545007) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one.

Molecular Properties

Compound Name4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
PubChem CID155545007
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESCN(C)CC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1
InChIInChI=1S/C25H23ClN2O3/c1-28(2)13-25(10-11-25)15-8-6-14(7-9-15)20-19(30)12-17(26)23-22(20)16-4-3-5-18(29)21(16)24(31)27-23/h3-9,12,29-30H,10-11,13H2,1-2H3,(H,27,31)
InChIKeyYTZLTWCHDUYYKZ-UHFFFAOYSA-N
XLogP5.01
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.01
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 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
The IUPAC name of 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one (CID 155545007) is 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one.
What is the SMILES notation for 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
The canonical SMILES for 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one is CN(C)CC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1.
What is the InChIKey of 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
The InChIKey is YTZLTWCHDUYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-28(2)13-25(10-11-25)15-8-6-14(7-9-15)20-19(30)12-17(26)23-22(20)16-4-3-5-18(29)21(16)24(31)27-23/h3-9,12,29-30H,10-11,13H2,1-2H3,(H,27,31).
What are the key properties of 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one has a molecular weight of 434.92 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 155545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).