6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one

C29H35F3N6O4 — CID 175455578

IUPAC6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one
SMILESC[C@@H](Nc1nn(C2CCCCO2)c(=O)c2ccc(N3CCC(N(C)C)CC3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F3N6O4/c1-18(19-14-20(29(30,31)32)16-23(15-19)38(40)41)33-27-25-17-22(36-11-9-21(10-12-36)35(2)3)7-8-24(25)28(39)37(34-27)26-6-4-5-13-42-26/h7-8,14-18,21,26H,4-6,9-13H2,1-3H3,(H,33,34)/t18-,26?/m1/s1
InChIKeyAFCWBPOSNMHOOV-QOBPCVTDSA-N
MW588.63 g/mol
LogP5.73
Rot. Bonds7

About 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one

6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one (PubChem CID 175455578) has the molecular formula C29H35F3N6O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one
PubChem CID175455578
Molecular FormulaC29H35F3N6O4
Molecular Weight588.63 g/mol
Exact Mass588.27
IUPAC Name6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one
SMILESC[C@@H](Nc1nn(C2CCCCO2)c(=O)c2ccc(N3CCC(N(C)C)CC3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F3N6O4/c1-18(19-14-20(29(30,31)32)16-23(15-19)38(40)41)33-27-25-17-22(36-11-9-21(10-12-36)35(2)3)7-8-24(25)28(39)37(34-27)26-6-4-5-13-42-26/h7-8,14-18,21,26H,4-6,9-13H2,1-3H3,(H,33,34)/t18-,26?/m1/s1
InChIKeyAFCWBPOSNMHOOV-QOBPCVTDSA-N
XLogP5.73
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one?
The IUPAC name of 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one (CID 175455578) is 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one.
What is the SMILES notation for 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one?
The canonical SMILES for 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one is C[C@@H](Nc1nn(C2CCCCO2)c(=O)c2ccc(N3CCC(N(C)C)CC3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one?
The InChIKey is AFCWBPOSNMHOOV-QOBPCVTDSA-N. The full InChI is InChI=1S/C29H35F3N6O4/c1-18(19-14-20(29(30,31)32)16-23(15-19)38(40)41)33-27-25-17-22(36-11-9-21(10-12-36)35(2)3)7-8-24(25)28(39)37(34-27)26-6-4-5-13-42-26/h7-8,14-18,21,26H,4-6,9-13H2,1-3H3,(H,33,34)/t18-,26?/m1/s1.
What are the key properties of 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one?
6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one has a molecular weight of 588.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one is sourced from PubChem (CID 175455578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).