4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

C27H30N6OS — CID 156526834

IUPAC4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESC#C/C=C\C(=C(/C)CNC)c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C27H30N6OS/c1-5-6-7-22(18(2)15-28-4)25-11-10-24(35-25)19(3)31-27-23-14-21(9-8-20(23)16-30-32-27)33-13-12-29-26(34)17-33/h1,6-11,14,16,19,28H,12-13,15,17H2,2-4H3,(H,29,34)(H,31,32)/b7-6-,22-18-/t19-/m1/s1
InChIKeySOPMWAMHRHIEOL-FOTZIZRWSA-N
MW486.65 g/mol
LogP3.98
Rot. Bonds8

About 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526834) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID156526834
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESC#C/C=C\C(=C(/C)CNC)c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C27H30N6OS/c1-5-6-7-22(18(2)15-28-4)25-11-10-24(35-25)19(3)31-27-23-14-21(9-8-20(23)16-30-32-27)33-13-12-29-26(34)17-33/h1,6-11,14,16,19,28H,12-13,15,17H2,2-4H3,(H,29,34)(H,31,32)/b7-6-,22-18-/t19-/m1/s1
InChIKeySOPMWAMHRHIEOL-FOTZIZRWSA-N
XLogP3.98
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526834) is 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is C#C/C=C\C(=C(/C)CNC)c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1.
What is the InChIKey of 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is SOPMWAMHRHIEOL-FOTZIZRWSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-5-6-7-22(18(2)15-28-4)25-11-10-24(35-25)19(3)31-27-23-14-21(9-8-20(23)16-30-32-27)33-13-12-29-26(34)17-33/h1,6-11,14,16,19,28H,12-13,15,17H2,2-4H3,(H,29,34)(H,31,32)/b7-6-,22-18-/t19-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 486.65 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[5-[(2Z,4Z)-2-methyl-1-(methylamino)hepta-2,4-dien-6-yn-3-yl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).