1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one

C25H27N3O2 — CID 155540904

IUPAC1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(N(C)C)cccc12
InChIInChI=1S/C25H27N3O2/c1-14-12-20(29)21(17-10-8-16(9-11-17)15(2)13-26)23-18-6-5-7-19(28(3)4)22(18)25(30)27-24(14)23/h5-12,15,29H,13,26H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyDDGXPKCYJKDUBA-HNNXBMFYSA-N
MW401.51 g/mol
LogP4.49
Rot. Bonds4

About 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one

1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one (PubChem CID 155540904) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one
PubChem CID155540904
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(N(C)C)cccc12
InChIInChI=1S/C25H27N3O2/c1-14-12-20(29)21(17-10-8-16(9-11-17)15(2)13-26)23-18-6-5-7-19(28(3)4)22(18)25(30)27-24(14)23/h5-12,15,29H,13,26H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyDDGXPKCYJKDUBA-HNNXBMFYSA-N
XLogP4.49
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.49
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-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one (CID 155540904) is 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one is Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(N(C)C)cccc12.
What is the InChIKey of 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The InChIKey is DDGXPKCYJKDUBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-14-12-20(29)21(17-10-8-16(9-11-17)15(2)13-26)23-18-6-5-7-19(28(3)4)22(18)25(30)27-24(14)23/h5-12,15,29H,13,26H2,1-4H3,(H,27,30)/t15-/m0/s1.
What are the key properties of 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one has a molecular weight of 401.51 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-7-(dimethylamino)-2-hydroxy-4-methyl-5H-phenanthridin-6-one is sourced from PubChem (CID 155540904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).