[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone

C31H40N6O2 — CID 154975638

IUPAC[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
SMILESC#C/C=C\C(=C/C)N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4cccnn4)CC3)c2C)C[C@H]1CO
InChIInChI=1S/C31H40N6O2/c1-6-8-10-26(7-2)37-18-17-36(20-27(37)21-38)31(39)29-22(3)19-23(4)30(24(29)5)33-25-12-15-35(16-13-25)28-11-9-14-32-34-28/h1,7-11,14,19,25,27,33,38H,12-13,15-18,20-21H2,2-5H3/b10-8-,26-7+/t27-/m0/s1
InChIKeyGAFMZQCDFXYCGX-QRNPGGTCSA-N
MW528.70 g/mol
LogP3.69
Rot. Bonds7

About [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone

[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone (PubChem CID 154975638) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
PubChem CID154975638
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
SMILESC#C/C=C\C(=C/C)N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4cccnn4)CC3)c2C)C[C@H]1CO
InChIInChI=1S/C31H40N6O2/c1-6-8-10-26(7-2)37-18-17-36(20-27(37)21-38)31(39)29-22(3)19-23(4)30(24(29)5)33-25-12-15-35(16-13-25)28-11-9-14-32-34-28/h1,7-11,14,19,25,27,33,38H,12-13,15-18,20-21H2,2-5H3/b10-8-,26-7+/t27-/m0/s1
InChIKeyGAFMZQCDFXYCGX-QRNPGGTCSA-N
XLogP3.69
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide
CID 139473842
[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
CID 161031497
[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone
CID 139473858
3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
CID 134493185
[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 139473848
(3R)-N-methyl-1-pyridazin-3-ylpyrrolidin-3-amine
CID 177337485
1-pyridazin-3-yl-N-[2,4,6-trimethyl-3-[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]phenyl]piperidin-4-amine
CID 139473866
2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134499871
[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]phenyl]methanone;[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]phenyl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 157053722
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]methanol
CID 130626069
tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869954

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
The IUPAC name of [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone (CID 154975638) is [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone.
What is the SMILES notation for [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
The canonical SMILES for [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone is C#C/C=C\C(=C/C)N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4cccnn4)CC3)c2C)C[C@H]1CO.
What is the InChIKey of [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
The InChIKey is GAFMZQCDFXYCGX-QRNPGGTCSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-6-8-10-26(7-2)37-18-17-36(20-27(37)21-38)31(39)29-22(3)19-23(4)30(24(29)5)33-25-12-15-35(16-13-25)28-11-9-14-32-34-28/h1,7-11,14,19,25,27,33,38H,12-13,15-18,20-21H2,2-5H3/b10-8-,26-7+/t27-/m0/s1.
What are the key properties of [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone has a molecular weight of 528.70 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone is sourced from PubChem (CID 154975638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).